(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C36H57N9O11 — CID 46241488

IUPAC(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCn1ccnc1CN(CCCC[C@H](NC(=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/C36H57N9O11/c1-43-21-18-37-28(43)23-45(24-29-38-19-22-44(29)2)20-10-8-12-25(33(50)51)40-31(47)14-6-4-3-5-13-30(46)39-17-9-7-11-26(34(52)53)41-36(56)42-27(35(54)55)15-16-32(48)49/h18-19,21-22,25-27H,3-17,20,23-24H2,1-2H3,(H,39,46)(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,41,42,56)/t25-,26-,27-/m0/s1
InChIKeyCIJQNPWGPWOATG-QKDODKLFSA-N
MW791.90 g/mol
LogP1.59
Rot. Bonds30

About (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 46241488) has the molecular formula C36H57N9O11 and a molecular weight of 791.90 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID46241488
Molecular FormulaC36H57N9O11
Molecular Weight791.90 g/mol
Exact Mass791.42
IUPAC Name(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCn1ccnc1CN(CCCC[C@H](NC(=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/C36H57N9O11/c1-43-21-18-37-28(43)23-45(24-29-38-19-22-44(29)2)20-10-8-12-25(33(50)51)40-31(47)14-6-4-3-5-13-30(46)39-17-9-7-11-26(34(52)53)41-36(56)42-27(35(54)55)15-16-32(48)49/h18-19,21-22,25-27H,3-17,20,23-24H2,1-2H3,(H,39,46)(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,41,42,56)/t25-,26-,27-/m0/s1
InChIKeyCIJQNPWGPWOATG-QKDODKLFSA-N
XLogP1.59
TPSA287.41 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.90
LogP ≤ 51.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 46241488) is (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is Cn1ccnc1CN(CCCC[C@H](NC(=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)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is CIJQNPWGPWOATG-QKDODKLFSA-N. The full InChI is InChI=1S/C36H57N9O11/c1-43-21-18-37-28(43)23-45(24-29-38-19-22-44(29)2)20-10-8-12-25(33(50)51)40-31(47)14-6-4-3-5-13-30(46)39-17-9-7-11-26(34(52)53)41-36(56)42-27(35(54)55)15-16-32(48)49/h18-19,21-22,25-27H,3-17,20,23-24H2,1-2H3,(H,39,46)(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,41,42,56)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 791.90 g/mol, XLogP of 1.59, 30 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 46241488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).