(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid

C121H200N30O37 — CID 158925847

IUPAC(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CC1)C(=O)O.CC[C@H](C)C1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)C([C@H](O)C(C)C)NC(=O)[C@@H](N)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)C([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O.CC[C@H](C)C1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)C([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC2CC2)NC(=O)[C@H](N)CC(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)C([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O
InChIInChI=1S/C58H95N15O17.C46H75N13O15.C17H30N2O5/c1-10-29(8)39-53(85)71-40(30(9)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-15-12-11-13-16-32)43(73-51(83)36(23-31-18-19-31)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)28(6)7)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)17-14-20-63-58(61)62;1-8-22(6)30-42(70)58-31(23(7)61)41(69)52-18-28(62)56-33(35(64)37(48)65)44(72)55-27(19-60)45(73)74-36(24-13-10-9-11-14-24)29(47)40(68)59-32(34(63)21(4)5)43(71)54-26(17-20(2)3)39(67)53-25(38(66)57-30)15-12-16-51-46(49)50;1-10(2)8-12(19-16(23)24-17(3,4)5)14(20)18-13(15(21)22)9-11-6-7-11/h11-13,15-16,26-31,33-37,39-46,74-75,77-78H,10,14,17-25,59H2,1-9H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63);9-11,13-14,20-23,25-27,29-36,60-61,63-64H,8,12,15-19,47H2,1-7H3,(H2,48,65)(H,52,69)(H,53,67)(H,54,71)(H,55,72)(H,56,62)(H,57,66)(H,58,70)(H,59,68)(H4,49,50,51);10-13H,6-9H2,1-5H3,(H,18,20)(H,19,23)(H,21,22)/t29-,30-,33+,34+,35-,36-,37-,39?,40?,41?,42?,43-,44+,45-,46+;22-,23-,25+,26-,27-,29-,30?,31?,32?,33?,34+,35-,36+;12-,13+/m001/s1
InChIKeyJIKSZSACDFYKLW-RXHNNLSUSA-N
MW2667.10 g/mol
LogP-9.88
Rot. Bonds46

About (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid

(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid (PubChem CID 158925847) has the molecular formula C121H200N30O37 and a molecular weight of 2667.10 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
PubChem CID158925847
Molecular FormulaC121H200N30O37
Molecular Weight2667.10 g/mol
Exact Mass2665.47
IUPAC Name(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CC1)C(=O)O.CC[C@H](C)C1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)C([C@H](O)C(C)C)NC(=O)[C@@H](N)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)C([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O.CC[C@H](C)C1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)C([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC2CC2)NC(=O)[C@H](N)CC(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)C([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O
InChIInChI=1S/C58H95N15O17.C46H75N13O15.C17H30N2O5/c1-10-29(8)39-53(85)71-40(30(9)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-15-12-11-13-16-32)43(73-51(83)36(23-31-18-19-31)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)28(6)7)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)17-14-20-63-58(61)62;1-8-22(6)30-42(70)58-31(23(7)61)41(69)52-18-28(62)56-33(35(64)37(48)65)44(72)55-27(19-60)45(73)74-36(24-13-10-9-11-14-24)29(47)40(68)59-32(34(63)21(4)5)43(71)54-26(17-20(2)3)39(67)53-25(38(66)57-30)15-12-16-51-46(49)50;1-10(2)8-12(19-16(23)24-17(3,4)5)14(20)18-13(15(21)22)9-11-6-7-11/h11-13,15-16,26-31,33-37,39-46,74-75,77-78H,10,14,17-25,59H2,1-9H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63);9-11,13-14,20-23,25-27,29-36,60-61,63-64H,8,12,15-19,47H2,1-7H3,(H2,48,65)(H,52,69)(H,53,67)(H,54,71)(H,55,72)(H,56,62)(H,57,66)(H,58,70)(H,59,68)(H4,49,50,51);10-13H,6-9H2,1-5H3,(H,18,20)(H,19,23)(H,21,22)/t29-,30-,33+,34+,35-,36-,37-,39?,40?,41?,42?,43-,44+,45-,46+;22-,23-,25+,26-,27-,29-,30?,31?,32?,33?,34+,35-,36+;12-,13+/m001/s1
InChIKeyJIKSZSACDFYKLW-RXHNNLSUSA-N
XLogP-9.88
TPSA1109.99 Ų
H-Bond Donors37
H-Bond Acceptors40
Rotatable Bonds46
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002667.10
LogP ≤ 5-9.88
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 59709820
(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide
CID 59709674
tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 59709789
(2R)-2-amino-N-[(2S)-1-[[(3S,15S,18R,21S,24S,27S,28R)-6-(2-amino-1-hydroxy-2-oxoethyl)-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 170255932
(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102237315
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 162332196
(2R)-2-amino-N-[(2S)-1-[[(6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
CID 24992889
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 59709940
(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
CID 161131895
(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
CID 158542519
benzyl N-[(5S)-6-[[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-5-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxohexyl]carbamate
CID 59709688
(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 59709921

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid (CID 158925847) is (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid is CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CC1)C(=O)O.CC[C@H](C)C1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)C([C@H](O)C(C)C)NC(=O)[C@@H](N)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)C([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O.CC[C@H](C)C1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)C([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC2CC2)NC(=O)[C@H](N)CC(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)C([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The InChIKey is JIKSZSACDFYKLW-RXHNNLSUSA-N. The full InChI is InChI=1S/C58H95N15O17.C46H75N13O15.C17H30N2O5/c1-10-29(8)39-53(85)71-40(30(9)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-15-12-11-13-16-32)43(73-51(83)36(23-31-18-19-31)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)28(6)7)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)17-14-20-63-58(61)62;1-8-22(6)30-42(70)58-31(23(7)61)41(69)52-18-28(62)56-33(35(64)37(48)65)44(72)55-27(19-60)45(73)74-36(24-13-10-9-11-14-24)29(47)40(68)59-32(34(63)21(4)5)43(71)54-26(17-20(2)3)39(67)53-25(38(66)57-30)15-12-16-51-46(49)50;1-10(2)8-12(19-16(23)24-17(3,4)5)14(20)18-13(15(21)22)9-11-6-7-11/h11-13,15-16,26-31,33-37,39-46,74-75,77-78H,10,14,17-25,59H2,1-9H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63);9-11,13-14,20-23,25-27,29-36,60-61,63-64H,8,12,15-19,47H2,1-7H3,(H2,48,65)(H,52,69)(H,53,67)(H,54,71)(H,55,72)(H,56,62)(H,57,66)(H,58,70)(H,59,68)(H4,49,50,51);10-13H,6-9H2,1-5H3,(H,18,20)(H,19,23)(H,21,22)/t29-,30-,33+,34+,35-,36-,37-,39?,40?,41?,42?,43-,44+,45-,46+;22-,23-,25+,26-,27-,29-,30?,31?,32?,33?,34+,35-,36+;12-,13+/m001/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid has a molecular weight of 2667.10 g/mol, XLogP of -9.88, 46 rotatable bonds, 37 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide;(2S)-2-[(3S,18R,21S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetamide;(2S)-3-cyclopropyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 158925847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).