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

C31H50N6O12 — CID 46241202

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C31H50N6O12/c38-25(33-15-9-8-11-22(29(45)46)34-31(49)35-23(30(47)48)13-14-26(39)40)12-7-5-3-1-2-4-6-10-17-36(20-27(41)42)19-24-32-16-18-37(24)21-28(43)44/h16,18,22-23H,1-15,17,19-21H2,(H,33,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49)/t22-,23-/m0/s1
InChIKeyCAXBDKJYIQOCME-GOTSBHOMSA-N
MW698.77 g/mol
LogP1.72
Rot. Bonds29

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

(2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 46241202) has the molecular formula C31H50N6O12 and a molecular weight of 698.77 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID46241202
Molecular FormulaC31H50N6O12
Molecular Weight698.77 g/mol
Exact Mass698.35
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C31H50N6O12/c38-25(33-15-9-8-11-22(29(45)46)34-31(49)35-23(30(47)48)13-14-26(39)40)12-7-5-3-1-2-4-6-10-17-36(20-27(41)42)19-24-32-16-18-37(24)21-28(43)44/h16,18,22-23H,1-15,17,19-21H2,(H,33,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49)/t22-,23-/m0/s1
InChIKeyCAXBDKJYIQOCME-GOTSBHOMSA-N
XLogP1.72
TPSA277.79 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 51.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 46241202) is (2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is CAXBDKJYIQOCME-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H50N6O12/c38-25(33-15-9-8-11-22(29(45)46)34-31(49)35-23(30(47)48)13-14-26(39)40)12-7-5-3-1-2-4-6-10-17-36(20-27(41)42)19-24-32-16-18-37(24)21-28(43)44/h16,18,22-23H,1-15,17,19-21H2,(H,33,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 698.77 g/mol, XLogP of 1.72, 29 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 46241202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).