(3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane

C175H231F6N25O44 — CID 159381574

IUPAC(3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane
SMILESCC.CC.CC.CC(=O)N[C@@H](C)C(=O)C[C@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O.C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)CCC(=O)O.C[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C61H77F2N9O15.C57H70F2N8O15.C51H66F2N8O14.3C2H6/c1-36(28-50(76)37(2)67-53(79)29-38-21-25-65-26-22-38)58(85)70-47(32-51(64)77)60(87)69-46(59(86)66-24-9-12-49(75)45(17-20-56(83)84)68-52(78)18-14-42(74)15-19-55(81)82)23-27-72(54(80)35-73)57(61(3,4)5)48-30-40(43-31-41(62)13-16-44(43)63)34-71(48)33-39-10-7-6-8-11-39;1-34(63-56(81)82-33-36-14-9-6-10-15-36)46(70)25-37(26-51(76)77)53(78)65-44(28-47(60)71)55(80)64-43(54(79)61-22-11-16-40(69)29-62-48(72)19-20-50(74)75)21-23-67(49(73)32-68)52(57(2,3)4)45-24-38(41-27-39(58)17-18-42(41)59)31-66(45)30-35-12-7-5-8-13-35;1-29(57-30(2)63)41(65)21-32(22-46(71)72)48(73)59-39(24-42(54)66)50(75)58-38(49(74)55-18-9-12-35(64)25-56-43(67)15-16-45(69)70)17-19-61(44(68)28-62)47(51(3,4)5)40-20-33(36-23-34(52)13-14-37(36)53)27-60(40)26-31-10-7-6-8-11-31;3*1-2/h6-8,10-11,13,16,21-22,25-26,30-31,34,36-37,45-47,57,73H,9,12,14-15,17-20,23-24,27-29,32-33,35H2,1-5H3,(H2,64,77)(H,66,86)(H,67,79)(H,68,78)(H,69,87)(H,70,85)(H,81,82)(H,83,84);5-10,12-15,17-18,24,27,31,34,37,43-44,52,68H,11,16,19-23,25-26,28-30,32-33H2,1-4H3,(H2,60,71)(H,61,79)(H,62,72)(H,63,81)(H,64,80)(H,65,78)(H,74,75)(H,76,77);6-8,10-11,13-14,20,23,27,29,32,38-39,47,62H,9,12,15-19,21-22,24-26,28H2,1-5H3,(H2,54,66)(H,55,74)(H,56,67)(H,57,63)(H,58,75)(H,59,73)(H,69,70)(H,71,72);3*1-2H3/t36-,37-,45+,46-,47-,57-;34-,37+,43-,44-,52-;29-,32+,38-,39-,47-;;;/m000.../s1
InChIKeyLKZAXNJDUHWCOO-CRJMQDQASA-N
MW3502.89 g/mol
LogP11.55
Rot. Bonds101

About (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane

(3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane (PubChem CID 159381574) has the molecular formula C175H231F6N25O44 and a molecular weight of 3502.89 g/mol. Its IUPAC name is (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane.

Molecular Properties

Compound Name(3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane
PubChem CID159381574
Molecular FormulaC175H231F6N25O44
Molecular Weight3502.89 g/mol
Exact Mass3500.65
IUPAC Name(3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane
SMILESCC.CC.CC.CC(=O)N[C@@H](C)C(=O)C[C@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O.C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)CCC(=O)O.C[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C61H77F2N9O15.C57H70F2N8O15.C51H66F2N8O14.3C2H6/c1-36(28-50(76)37(2)67-53(79)29-38-21-25-65-26-22-38)58(85)70-47(32-51(64)77)60(87)69-46(59(86)66-24-9-12-49(75)45(17-20-56(83)84)68-52(78)18-14-42(74)15-19-55(81)82)23-27-72(54(80)35-73)57(61(3,4)5)48-30-40(43-31-41(62)13-16-44(43)63)34-71(48)33-39-10-7-6-8-11-39;1-34(63-56(81)82-33-36-14-9-6-10-15-36)46(70)25-37(26-51(76)77)53(78)65-44(28-47(60)71)55(80)64-43(54(79)61-22-11-16-40(69)29-62-48(72)19-20-50(74)75)21-23-67(49(73)32-68)52(57(2,3)4)45-24-38(41-27-39(58)17-18-42(41)59)31-66(45)30-35-12-7-5-8-13-35;1-29(57-30(2)63)41(65)21-32(22-46(71)72)48(73)59-39(24-42(54)66)50(75)58-38(49(74)55-18-9-12-35(64)25-56-43(67)15-16-45(69)70)17-19-61(44(68)28-62)47(51(3,4)5)40-20-33(36-23-34(52)13-14-37(36)53)27-60(40)26-31-10-7-6-8-11-31;3*1-2/h6-8,10-11,13,16,21-22,25-26,30-31,34,36-37,45-47,57,73H,9,12,14-15,17-20,23-24,27-29,32-33,35H2,1-5H3,(H2,64,77)(H,66,86)(H,67,79)(H,68,78)(H,69,87)(H,70,85)(H,81,82)(H,83,84);5-10,12-15,17-18,24,27,31,34,37,43-44,52,68H,11,16,19-23,25-26,28-30,32-33H2,1-4H3,(H2,60,71)(H,61,79)(H,62,72)(H,63,81)(H,64,80)(H,65,78)(H,74,75)(H,76,77);6-8,10-11,13-14,20,23,27,29,32,38-39,47,62H,9,12,15-19,21-22,24-26,28H2,1-5H3,(H2,54,66)(H,55,74)(H,56,67)(H,57,63)(H,58,75)(H,59,73)(H,69,70)(H,71,72);3*1-2H3/t36-,37-,45+,46-,47-,57-;34-,37+,43-,44-,52-;29-,32+,38-,39-,47-;;;/m000.../s1
InChIKeyLKZAXNJDUHWCOO-CRJMQDQASA-N
XLogP11.55
TPSA1067.59 Ų
H-Bond Donors27
H-Bond Acceptors42
Rotatable Bonds101
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003502.89
LogP ≤ 511.55
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1042

Analyze (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;ethane
CID 157192675
4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid
CID 158085134
(4R)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid
CID 158757260
(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate
CID 159231479
4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;ethane
CID 157379970
(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 157085079
(2S)-8-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxooctanoic acid
CID 159063479
(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide
CID 135177343
N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide
CID 135177342
(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate
CID 130469458
(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane
CID 161080788
(2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
CID 167342935

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane?
The IUPAC name of (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane (CID 159381574) is (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane.
What is the SMILES notation for (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane?
The canonical SMILES for (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane is CC.CC.CC.CC(=O)N[C@@H](C)C(=O)C[C@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O.C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)CCC(=O)O.C[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O.
What is the InChIKey of (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane?
The InChIKey is LKZAXNJDUHWCOO-CRJMQDQASA-N. The full InChI is InChI=1S/C61H77F2N9O15.C57H70F2N8O15.C51H66F2N8O14.3C2H6/c1-36(28-50(76)37(2)67-53(79)29-38-21-25-65-26-22-38)58(85)70-47(32-51(64)77)60(87)69-46(59(86)66-24-9-12-49(75)45(17-20-56(83)84)68-52(78)18-14-42(74)15-19-55(81)82)23-27-72(54(80)35-73)57(61(3,4)5)48-30-40(43-31-41(62)13-16-44(43)63)34-71(48)33-39-10-7-6-8-11-39;1-34(63-56(81)82-33-36-14-9-6-10-15-36)46(70)25-37(26-51(76)77)53(78)65-44(28-47(60)71)55(80)64-43(54(79)61-22-11-16-40(69)29-62-48(72)19-20-50(74)75)21-23-67(49(73)32-68)52(57(2,3)4)45-24-38(41-27-39(58)17-18-42(41)59)31-66(45)30-35-12-7-5-8-13-35;1-29(57-30(2)63)41(65)21-32(22-46(71)72)48(73)59-39(24-42(54)66)50(75)58-38(49(74)55-18-9-12-35(64)25-56-43(67)15-16-45(69)70)17-19-61(44(68)28-62)47(51(3,4)5)40-20-33(36-23-34(52)13-14-37(36)53)27-60(40)26-31-10-7-6-8-11-31;3*1-2/h6-8,10-11,13,16,21-22,25-26,30-31,34,36-37,45-47,57,73H,9,12,14-15,17-20,23-24,27-29,32-33,35H2,1-5H3,(H2,64,77)(H,66,86)(H,67,79)(H,68,78)(H,69,87)(H,70,85)(H,81,82)(H,83,84);5-10,12-15,17-18,24,27,31,34,37,43-44,52,68H,11,16,19-23,25-26,28-30,32-33H2,1-4H3,(H2,60,71)(H,61,79)(H,62,72)(H,63,81)(H,64,80)(H,65,78)(H,74,75)(H,76,77);6-8,10-11,13-14,20,23,27,29,32,38-39,47,62H,9,12,15-19,21-22,24-26,28H2,1-5H3,(H2,54,66)(H,55,74)(H,56,67)(H,57,63)(H,58,75)(H,59,73)(H,69,70)(H,71,72);3*1-2H3/t36-,37-,45+,46-,47-,57-;34-,37+,43-,44-,52-;29-,32+,38-,39-,47-;;;/m000.../s1.
What are the key properties of (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane?
(3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane has a molecular weight of 3502.89 g/mol, XLogP of 11.55, 101 rotatable bonds, 27 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-acetamido-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxoheptanoic acid;(3R,6S)-3-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(3-carboxypropanoylamino)-4-oxopentyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(6-carboxy-4-oxohexanoyl)amino]-5-oxooctanoic acid;ethane is sourced from PubChem (CID 159381574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).