(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C38H59N7O11 — CID 161462159

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCC1C=CN=C1CN(CCCC[C@H](CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)Cc1nccn1C
InChIInChI=1S/C38H59N7O11/c1-26-17-19-39-31(26)24-45(25-32-40-20-22-44(32)2)21-10-8-11-27(35(50)51)23-28(46)12-5-3-4-6-14-33(47)41-18-9-7-13-29(36(52)53)42-38(56)43-30(37(54)55)15-16-34(48)49/h17,19-20,22,26-27,29-30H,3-16,18,21,23-25H2,1-2H3,(H,41,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,42,43,56)/t26?,27-,29+,30+/m1/s1
InChIKeyCOILMQUJCUYAHX-QZDXKZIVSA-N
MW789.93 g/mol
LogP3.35
Rot. Bonds31

About (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 161462159) has the molecular formula C38H59N7O11 and a molecular weight of 789.93 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID161462159
Molecular FormulaC38H59N7O11
Molecular Weight789.93 g/mol
Exact Mass789.43
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCC1C=CN=C1CN(CCCC[C@H](CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)Cc1nccn1C
InChIInChI=1S/C38H59N7O11/c1-26-17-19-39-31(26)24-45(25-32-40-20-22-44(32)2)21-10-8-11-27(35(50)51)23-28(46)12-5-3-4-6-14-33(47)41-18-9-7-13-29(36(52)53)42-38(56)43-30(37(54)55)15-16-34(48)49/h17,19-20,22,26-27,29-30H,3-16,18,21,23-25H2,1-2H3,(H,41,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,42,43,56)/t26?,27-,29+,30+/m1/s1
InChIKeyCOILMQUJCUYAHX-QZDXKZIVSA-N
XLogP3.35
TPSA269.92 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.93
LogP ≤ 53.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 158476074
carbon monoxide;(2S)-2-[[1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methyl-4H-imidazol-4-id-2-yl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;rhenium
CID 162293433
(2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane
CID 160514730
(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 160533868
(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium
CID 59408612
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-(carboxymethyl)-3H-pyrrol-2-yl]methyl-methylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 67144060
(2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium
CID 162301112
(2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium
CID 162301141
CID 58038762
CID 58038762
(2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid
CID 89055052
(2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 138740032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 161462159) is (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is CC1C=CN=C1CN(CCCC[C@H](CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)Cc1nccn1C.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is COILMQUJCUYAHX-QZDXKZIVSA-N. The full InChI is InChI=1S/C38H59N7O11/c1-26-17-19-39-31(26)24-45(25-32-40-20-22-44(32)2)21-10-8-11-27(35(50)51)23-28(46)12-5-3-4-6-14-33(47)41-18-9-7-13-29(36(52)53)42-38(56)43-30(37(54)55)15-16-34(48)49/h17,19-20,22,26-27,29-30H,3-16,18,21,23-25H2,1-2H3,(H,41,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,42,43,56)/t26?,27-,29+,30+/m1/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 789.93 g/mol, XLogP of 3.35, 31 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 161462159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).