(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C35H54N8O12 — CID 46216303

IUPAC(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C35H54N8O12/c44-29(38-15-9-8-11-25(33(51)52)39-35(55)40-26(34(53)54)13-14-30(45)46)12-7-5-3-1-2-4-6-10-18-41(21-27-36-16-19-42(27)23-31(47)48)22-28-37-17-20-43(28)24-32(49)50/h16-17,19-20,25-26H,1-15,18,21-24H2,(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,39,40,55)/t25-,26-/m0/s1
InChIKeyYYFCYXDELPRJEL-UIOOFZCWSA-N
MW778.86 g/mol
LogP2.12
Rot. Bonds31

About (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 46216303) has the molecular formula C35H54N8O12 and a molecular weight of 778.86 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID46216303
Molecular FormulaC35H54N8O12
Molecular Weight778.86 g/mol
Exact Mass778.39
IUPAC Name(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C35H54N8O12/c44-29(38-15-9-8-11-25(33(51)52)39-35(55)40-26(34(53)54)13-14-30(45)46)12-7-5-3-1-2-4-6-10-18-41(21-27-36-16-19-42(27)23-31(47)48)22-28-37-17-20-43(28)24-32(49)50/h16-17,19-20,25-26H,1-15,18,21-24H2,(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,39,40,55)/t25-,26-/m0/s1
InChIKeyYYFCYXDELPRJEL-UIOOFZCWSA-N
XLogP2.12
TPSA295.61 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.86
LogP ≤ 52.12
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-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 46216303) is (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YYFCYXDELPRJEL-UIOOFZCWSA-N. The full InChI is InChI=1S/C35H54N8O12/c44-29(38-15-9-8-11-25(33(51)52)39-35(55)40-26(34(53)54)13-14-30(45)46)12-7-5-3-1-2-4-6-10-18-41(21-27-36-16-19-42(27)23-31(47)48)22-28-37-17-20-43(28)24-32(49)50/h16-17,19-20,25-26H,1-15,18,21-24H2,(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,39,40,55)/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 778.86 g/mol, XLogP of 2.12, 31 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 46216303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).