(2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C28H38N6O8 — CID 118129755

IUPAC(2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O
InChIInChI=1S/C28H38N6O8/c35-24(11-7-17-34(18-20-8-1-4-14-29-20)19-21-9-2-5-15-30-21)31-16-6-3-10-22(26(38)39)32-28(42)33-23(27(40)41)12-13-25(36)37/h1-2,4-5,8-9,14-15,22-23H,3,6-7,10-13,16-19H2,(H,31,35)(H,36,37)(H,38,39)(H,40,41)(H2,32,33,42)/t22-,23-/m0/s1
InChIKeyAVYWAUMAVNXYHW-GOTSBHOMSA-N
MW586.65 g/mol
LogP1.62
Rot. Bonds20

About (2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 118129755) has the molecular formula C28H38N6O8 and a molecular weight of 586.65 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID118129755
Molecular FormulaC28H38N6O8
Molecular Weight586.65 g/mol
Exact Mass586.28
IUPAC Name(2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O
InChIInChI=1S/C28H38N6O8/c35-24(11-7-17-34(18-20-8-1-4-14-29-20)19-21-9-2-5-15-30-21)31-16-6-3-10-22(26(38)39)32-28(42)33-23(27(40)41)12-13-25(36)37/h1-2,4-5,8-9,14-15,22-23H,3,6-7,10-13,16-19H2,(H,31,35)(H,36,37)(H,38,39)(H,40,41)(H2,32,33,42)/t22-,23-/m0/s1
InChIKeyAVYWAUMAVNXYHW-GOTSBHOMSA-N
XLogP1.62
TPSA211.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 118129755) is (2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is AVYWAUMAVNXYHW-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H38N6O8/c35-24(11-7-17-34(18-20-8-1-4-14-29-20)19-21-9-2-5-15-30-21)31-16-6-3-10-22(26(38)39)32-28(42)33-23(27(40)41)12-13-25(36)37/h1-2,4-5,8-9,14-15,22-23H,3,6-7,10-13,16-19H2,(H,31,35)(H,36,37)(H,38,39)(H,40,41)(H2,32,33,42)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 586.65 g/mol, XLogP of 1.62, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 118129755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).