(2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C70H112N18O27 — CID 71586249

IUPAC(2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESNCCCCC(NC(=O)C(CCCCNC(=O)c1cn(CCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)nn1)NC(=O)c1cnnn1CCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C70H112N18O27/c71-35-15-9-22-46(64(104)105)79-60(98)43(78-61(99)52-41-75-85-88(52)40-20-14-26-45(63(102)103)77-56(92)30-8-4-2-6-28-54(90)73-37-17-12-24-48(66(108)109)81-70(115)83-50(68(112)113)32-34-58(95)96)21-10-18-38-74-59(97)51-42-87(86-84-51)39-19-13-25-44(62(100)101)76-55(91)29-7-3-1-5-27-53(89)72-36-16-11-23-47(65(106)107)80-69(114)82-49(67(110)111)31-33-57(93)94/h41-50H,1-40,71H2,(H,72,89)(H,73,90)(H,74,97)(H,76,91)(H,77,92)(H,78,99)(H,79,98)(H,93,94)(H,95,96)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H2,80,82,114)(H2,81,83,115)/t43?,44?,45?,46?,47?,48?,49-,50-/m0/s1
InChIKeyMEMPXUWIZASDOD-IMZFRBDPSA-N
MW1637.76 g/mol
LogP0.14
Rot. Bonds67

About (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 71586249) has the molecular formula C70H112N18O27 and a molecular weight of 1637.76 g/mol. Its IUPAC name is (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID71586249
Molecular FormulaC70H112N18O27
Molecular Weight1637.76 g/mol
Exact Mass1636.79
IUPAC Name(2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESNCCCCC(NC(=O)C(CCCCNC(=O)c1cn(CCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)nn1)NC(=O)c1cnnn1CCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C70H112N18O27/c71-35-15-9-22-46(64(104)105)79-60(98)43(78-61(99)52-41-75-85-88(52)40-20-14-26-45(63(102)103)77-56(92)30-8-4-2-6-28-54(90)73-37-17-12-24-48(66(108)109)81-70(115)83-50(68(112)113)32-34-58(95)96)21-10-18-38-74-59(97)51-42-87(86-84-51)39-19-13-25-44(62(100)101)76-55(91)29-7-3-1-5-27-53(89)72-36-16-11-23-47(65(106)107)80-69(114)82-49(67(110)111)31-33-57(93)94/h41-50H,1-40,71H2,(H,72,89)(H,73,90)(H,74,97)(H,76,91)(H,77,92)(H,78,99)(H,79,98)(H,93,94)(H,95,96)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H2,80,82,114)(H2,81,83,115)/t43?,44?,45?,46?,47?,48?,49-,50-/m0/s1
InChIKeyMEMPXUWIZASDOD-IMZFRBDPSA-N
XLogP0.14
TPSA709.10 Ų
H-Bond Donors21
H-Bond Acceptors25
Rotatable Bonds67
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.76
LogP ≤ 50.14
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid 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

2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155322998
CID 58038762
CID 58038762
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
CID 118287365
2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 175122943
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300751
(2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171346062
1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid
CID 107500147
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
(2S)-2-[[(1S)-5-[[8-[[5-[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126688611
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 71586249) is (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCCCCC(NC(=O)C(CCCCNC(=O)c1cn(CCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)nn1)NC(=O)c1cnnn1CCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is MEMPXUWIZASDOD-IMZFRBDPSA-N. The full InChI is InChI=1S/C70H112N18O27/c71-35-15-9-22-46(64(104)105)79-60(98)43(78-61(99)52-41-75-85-88(52)40-20-14-26-45(63(102)103)77-56(92)30-8-4-2-6-28-54(90)73-37-17-12-24-48(66(108)109)81-70(115)83-50(68(112)113)32-34-58(95)96)21-10-18-38-74-59(97)51-42-87(86-84-51)39-19-13-25-44(62(100)101)76-55(91)29-7-3-1-5-27-53(89)72-36-16-11-23-47(65(106)107)80-69(114)82-49(67(110)111)31-33-57(93)94/h41-50H,1-40,71H2,(H,72,89)(H,73,90)(H,74,97)(H,76,91)(H,77,92)(H,78,99)(H,79,98)(H,93,94)(H,95,96)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H2,80,82,114)(H2,81,83,115)/t43?,44?,45?,46?,47?,48?,49-,50-/m0/s1.
What are the key properties of (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1637.76 g/mol, XLogP of 0.14, 67 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71586249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).