6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane

C97H132N12O31S — CID 165072283

IUPAC6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane
SMILESCC.CC.CC.COC(=O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)c2ccc(C)cc2)cc1)C(=O)O)C(=O)O.COC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(C)cc1)C(=O)O)C(=O)O.COC(=O)CCC(NC(=O)NC(CSCc1ccc(C)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C52H61N7O16.C21H29N3O8.C18H24N2O7S.3C2H6/c1-30-10-15-34(16-11-30)45(65)55-38(21-24-43(62)63)49(69)56-37(20-23-42(60)61)47(67)54-29-31-12-18-35(19-13-31)46(66)57-41(28-32-14-17-33-7-3-4-8-36(33)27-32)48(68)53-26-6-5-9-39(50(70)71)58-52(74)59-40(51(72)73)22-25-44(64)75-2;1-13-6-8-14(9-7-13)18(26)22-12-4-3-5-15(19(27)28)23-21(31)24-16(20(29)30)10-11-17(25)32-2;1-11-3-5-12(6-4-11)9-28-10-14(17(24)25)20-18(26)19-13(16(22)23)7-8-15(21)27-2;3*1-2/h3-4,7-8,10-19,27,37-41H,5-6,9,20-26,28-29H2,1-2H3,(H,53,68)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,60,61)(H,62,63)(H,70,71)(H,72,73)(H2,58,59,74);6-9,15-16H,3-5,10-12H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)(H2,23,24,31);3-6,13-14H,7-10H2,1-2H3,(H,22,23)(H,24,25)(H2,19,20,26);3*1-2H3
InChIKeySYWBVVJKVQPLFT-UHFFFAOYSA-N
MW1994.24 g/mol
LogP8.08
Rot. Bonds54

About 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane

6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane (PubChem CID 165072283) has the molecular formula C97H132N12O31S and a molecular weight of 1994.24 g/mol. Its IUPAC name is 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane.

Molecular Properties

Compound Name6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane
PubChem CID165072283
Molecular FormulaC97H132N12O31S
Molecular Weight1994.24 g/mol
Exact Mass1992.88
IUPAC Name6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane
SMILESCC.CC.CC.COC(=O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)c2ccc(C)cc2)cc1)C(=O)O)C(=O)O.COC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(C)cc1)C(=O)O)C(=O)O.COC(=O)CCC(NC(=O)NC(CSCc1ccc(C)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C52H61N7O16.C21H29N3O8.C18H24N2O7S.3C2H6/c1-30-10-15-34(16-11-30)45(65)55-38(21-24-43(62)63)49(69)56-37(20-23-42(60)61)47(67)54-29-31-12-18-35(19-13-31)46(66)57-41(28-32-14-17-33-7-3-4-8-36(33)27-32)48(68)53-26-6-5-9-39(50(70)71)58-52(74)59-40(51(72)73)22-25-44(64)75-2;1-13-6-8-14(9-7-13)18(26)22-12-4-3-5-15(19(27)28)23-21(31)24-16(20(29)30)10-11-17(25)32-2;1-11-3-5-12(6-4-11)9-28-10-14(17(24)25)20-18(26)19-13(16(22)23)7-8-15(21)27-2;3*1-2/h3-4,7-8,10-19,27,37-41H,5-6,9,20-26,28-29H2,1-2H3,(H,53,68)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,60,61)(H,62,63)(H,70,71)(H,72,73)(H2,58,59,74);6-9,15-16H,3-5,10-12H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)(H2,23,24,31);3-6,13-14H,7-10H2,1-2H3,(H,22,23)(H,24,25)(H2,19,20,26);3*1-2H3
InChIKeySYWBVVJKVQPLFT-UHFFFAOYSA-N
XLogP8.08
TPSA675.29 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds54
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001994.24
LogP ≤ 58.08
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane with MolForge

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Related Compounds

2-[[1-carboxy-5-[[2-[[4-[[[3-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208978
2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208958
2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 165376899
7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid
CID 158463779
(2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid
CID 177320621
bis(carbon dioxide);2-[[1-carboxy-5-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-4-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;2-[[1-carboxy-5-[[2-[[4-[[[4-carboxy-4-[[4-carboxy-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 159021033
2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid
CID 157198751
(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid
CID 162057954
[[5-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]technetium(4+)
CID 153278375
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588223
(2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 171346040
(2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 165002399

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane?
The IUPAC name of 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane (CID 165072283) is 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane.
What is the SMILES notation for 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane?
The canonical SMILES for 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane is CC.CC.CC.COC(=O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)c2ccc(C)cc2)cc1)C(=O)O)C(=O)O.COC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(C)cc1)C(=O)O)C(=O)O.COC(=O)CCC(NC(=O)NC(CSCc1ccc(C)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane?
The InChIKey is SYWBVVJKVQPLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N7O16.C21H29N3O8.C18H24N2O7S.3C2H6/c1-30-10-15-34(16-11-30)45(65)55-38(21-24-43(62)63)49(69)56-37(20-23-42(60)61)47(67)54-29-31-12-18-35(19-13-31)46(66)57-41(28-32-14-17-33-7-3-4-8-36(33)27-32)48(68)53-26-6-5-9-39(50(70)71)58-52(74)59-40(51(72)73)22-25-44(64)75-2;1-13-6-8-14(9-7-13)18(26)22-12-4-3-5-15(19(27)28)23-21(31)24-16(20(29)30)10-11-17(25)32-2;1-11-3-5-12(6-4-11)9-28-10-14(17(24)25)20-18(26)19-13(16(22)23)7-8-15(21)27-2;3*1-2/h3-4,7-8,10-19,27,37-41H,5-6,9,20-26,28-29H2,1-2H3,(H,53,68)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,60,61)(H,62,63)(H,70,71)(H,72,73)(H2,58,59,74);6-9,15-16H,3-5,10-12H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)(H2,23,24,31);3-6,13-14H,7-10H2,1-2H3,(H,22,23)(H,24,25)(H2,19,20,26);3*1-2H3.
What are the key properties of 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane?
6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane has a molecular weight of 1994.24 g/mol, XLogP of 8.08, 54 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane is sourced from PubChem (CID 165072283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).