(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid

C168H172N14O54S12 — CID 159887778

IUPAC(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid
SMILESC[C@H](CC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)CCC(=O)N[C@@H](C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(=O)O)C(=O)O)s4)s3)s2)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)O)C(=O)O.C[C@H](CC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)NCC(=O)C[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)C[C@@H](CC(=O)O)C(=O)O)s3)s2)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)O)C(=O)O.C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)NCC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)s5)s4)s3)s2)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C58H58N4O16S4.C56H58N6O22S5.C54H56N4O16S3/c1-31(54(72)61-38(25-34-11-7-4-8-12-34)42(66)27-36(57(75)76)28-52(68)69)23-37(63)30-59-56(74)50-21-20-49(82-50)48-19-18-47(81-48)46-17-16-45(80-46)44-15-14-43(79-44)40(64)13-22-51(67)60-32(2)41(65)26-35(24-33-9-5-3-6-10-33)55(73)62-39(58(77)78)29-53(70)71;1-25(51(77)61-31(55(81)82)21-49(73)74)17-33(65)29(19-47(69)70)59-45(67)15-3-27(63)23-57-53(79)43-13-11-41(88-43)39-9-7-37(86-39)35-5-6-36(85-35)38-8-10-40(87-38)42-12-14-44(89-42)54(80)58-24-28(64)4-16-46(68)60-30(20-48(71)72)34(66)18-26(2)52(78)62-32(56(83)84)22-50(75)76;1-29(49(67)57-37(21-31-9-5-3-6-10-31)39(61)23-33(53(71)72)25-47(63)64)19-35(59)27-55-51(69)45-17-15-43(76-45)41-13-14-42(75-41)44-16-18-46(77-44)52(70)56-28-36(60)20-30(2)50(68)58-38(22-32-11-7-4-8-12-32)40(62)24-34(54(73)74)26-48(65)66/h3-12,14-21,31-32,35-36,38-39H,13,22-30H2,1-2H3,(H,59,74)(H,60,67)(H,61,72)(H,62,73)(H,68,69)(H,70,71)(H,75,76)(H,77,78);5-14,25-26,29-32H,3-4,15-24H2,1-2H3,(H,57,79)(H,58,80)(H,59,67)(H,60,68)(H,61,77)(H,62,78)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,81,82)(H,83,84);3-18,29-30,33-34,37-38H,19-28H2,1-2H3,(H,55,69)(H,56,70)(H,57,67)(H,58,68)(H,63,64)(H,65,66)(H,71,72)(H,73,74)/t31-,32+,35-,36+,38+,39+;25-,26-,29+,30+,31+,32+;29-,30-,33+,34+,37+,38+/m111/s1
InChIKeyNUIVDNVEMHUBOH-FYELIYCMSA-N
MW3636.07 g/mol
LogP17.05
Rot. Bonds103

About (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid

(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid (PubChem CID 159887778) has the molecular formula C168H172N14O54S12 and a molecular weight of 3636.07 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid
PubChem CID159887778
Molecular FormulaC168H172N14O54S12
Molecular Weight3636.07 g/mol
Exact Mass3632.78
IUPAC Name(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid
SMILESC[C@H](CC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)CCC(=O)N[C@@H](C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(=O)O)C(=O)O)s4)s3)s2)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)O)C(=O)O.C[C@H](CC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)NCC(=O)C[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)C[C@@H](CC(=O)O)C(=O)O)s3)s2)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)O)C(=O)O.C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)NCC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)s5)s4)s3)s2)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C58H58N4O16S4.C56H58N6O22S5.C54H56N4O16S3/c1-31(54(72)61-38(25-34-11-7-4-8-12-34)42(66)27-36(57(75)76)28-52(68)69)23-37(63)30-59-56(74)50-21-20-49(82-50)48-19-18-47(81-48)46-17-16-45(80-46)44-15-14-43(79-44)40(64)13-22-51(67)60-32(2)41(65)26-35(24-33-9-5-3-6-10-33)55(73)62-39(58(77)78)29-53(70)71;1-25(51(77)61-31(55(81)82)21-49(73)74)17-33(65)29(19-47(69)70)59-45(67)15-3-27(63)23-57-53(79)43-13-11-41(88-43)39-9-7-37(86-39)35-5-6-36(85-35)38-8-10-40(87-38)42-12-14-44(89-42)54(80)58-24-28(64)4-16-46(68)60-30(20-48(71)72)34(66)18-26(2)52(78)62-32(56(83)84)22-50(75)76;1-29(49(67)57-37(21-31-9-5-3-6-10-31)39(61)23-33(53(71)72)25-47(63)64)19-35(59)27-55-51(69)45-17-15-43(76-45)41-13-14-42(75-41)44-16-18-46(77-44)52(70)56-28-36(60)20-30(2)50(68)58-38(22-32-11-7-4-8-12-32)40(62)24-34(54(73)74)26-48(65)66/h3-12,14-21,31-32,35-36,38-39H,13,22-30H2,1-2H3,(H,59,74)(H,60,67)(H,61,72)(H,62,73)(H,68,69)(H,70,71)(H,75,76)(H,77,78);5-14,25-26,29-32H,3-4,15-24H2,1-2H3,(H,57,79)(H,58,80)(H,59,67)(H,60,68)(H,61,77)(H,62,78)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,81,82)(H,83,84);3-18,29-30,33-34,37-38H,19-28H2,1-2H3,(H,55,69)(H,56,70)(H,57,67)(H,58,68)(H,63,64)(H,65,66)(H,71,72)(H,73,74)/t31-,32+,35-,36+,38+,39+;25-,26-,29+,30+,31+,32+;29-,30-,33+,34+,37+,38+/m111/s1
InChIKeyNUIVDNVEMHUBOH-FYELIYCMSA-N
XLogP17.05
TPSA1134.44 Ų
H-Bond Donors28
H-Bond Acceptors52
Rotatable Bonds103
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003636.07
LogP ≤ 517.05
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1052

Analyze (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[(2S)-2-[[2-[[5-[5-[5-[5-[[2-[[1-[[1-[[(1S)-1,2-dicarboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 89017302
(2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid
CID 158154631
2-[[(2S)-2-[[(2S)-2-[[2-[[4-[(E)-2-[4-[(E)-2-[4-[[2-[[(2S)-1-[[(2S)-1-(1,2-dicarboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]ethenyl]phenyl]ethenyl]benzoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 132508257
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
(2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid
CID 158547541
(2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid
CID 163933968
7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid
CID 158099531
(2S)-2-[[3-phenyl-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 67476911
(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid
CID 157349668
(2S)-2-[[(1S)-13-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,13-dioxotridecyl]carbamoylamino]pentanedioic acid
CID 159096350
CID 161288654
CID 161288654
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18747965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid?
The IUPAC name of (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid (CID 159887778) is (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid?
The canonical SMILES for (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid is C[C@H](CC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)CCC(=O)N[C@@H](C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(=O)O)C(=O)O)s4)s3)s2)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)O)C(=O)O.C[C@H](CC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)NCC(=O)C[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)C[C@@H](CC(=O)O)C(=O)O)s3)s2)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)O)C(=O)O.C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)NCC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)s5)s4)s3)s2)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid?
The InChIKey is NUIVDNVEMHUBOH-FYELIYCMSA-N. The full InChI is InChI=1S/C58H58N4O16S4.C56H58N6O22S5.C54H56N4O16S3/c1-31(54(72)61-38(25-34-11-7-4-8-12-34)42(66)27-36(57(75)76)28-52(68)69)23-37(63)30-59-56(74)50-21-20-49(82-50)48-19-18-47(81-48)46-17-16-45(80-46)44-15-14-43(79-44)40(64)13-22-51(67)60-32(2)41(65)26-35(24-33-9-5-3-6-10-33)55(73)62-39(58(77)78)29-53(70)71;1-25(51(77)61-31(55(81)82)21-49(73)74)17-33(65)29(19-47(69)70)59-45(67)15-3-27(63)23-57-53(79)43-13-11-41(88-43)39-9-7-37(86-39)35-5-6-36(85-35)38-8-10-40(87-38)42-12-14-44(89-42)54(80)58-24-28(64)4-16-46(68)60-30(20-48(71)72)34(66)18-26(2)52(78)62-32(56(83)84)22-50(75)76;1-29(49(67)57-37(21-31-9-5-3-6-10-31)39(61)23-33(53(71)72)25-47(63)64)19-35(59)27-55-51(69)45-17-15-43(76-45)41-13-14-42(75-41)44-16-18-46(77-44)52(70)56-28-36(60)20-30(2)50(68)58-38(22-32-11-7-4-8-12-32)40(62)24-34(54(73)74)26-48(65)66/h3-12,14-21,31-32,35-36,38-39H,13,22-30H2,1-2H3,(H,59,74)(H,60,67)(H,61,72)(H,62,73)(H,68,69)(H,70,71)(H,75,76)(H,77,78);5-14,25-26,29-32H,3-4,15-24H2,1-2H3,(H,57,79)(H,58,80)(H,59,67)(H,60,68)(H,61,77)(H,62,78)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,81,82)(H,83,84);3-18,29-30,33-34,37-38H,19-28H2,1-2H3,(H,55,69)(H,56,70)(H,57,67)(H,58,68)(H,63,64)(H,65,66)(H,71,72)(H,73,74)/t31-,32+,35-,36+,38+,39+;25-,26-,29+,30+,31+,32+;29-,30-,33+,34+,37+,38+/m111/s1.
What are the key properties of (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid?
(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid has a molecular weight of 3636.07 g/mol, XLogP of 17.05, 103 rotatable bonds, 28 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid is sourced from PubChem (CID 159887778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).