(2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid

C24H40N6O8 — CID 58038722

IUPAC(2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid
SMILESCC(Cc1cn(CCCCCCC(=O)NCCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)nn1)C(=O)O
InChIInChI=1S/C24H40N6O8/c1-17(22(34)35)15-18-16-30(29-28-18)14-8-3-2-5-9-20(31)25-12-6-4-7-13-26-24(38)27-19(23(36)37)10-11-21(32)33/h16-17,19H,2-15H2,1H3,(H,25,31)(H,32,33)(H,34,35)(H,36,37)(H2,26,27,38)/t17?,19-/m0/s1
InChIKeyXHPKXDNFMHRWTI-NNBQYGFHSA-N
MW540.62 g/mol
LogP1.40
Rot. Bonds21

About (2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid

(2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 58038722) has the molecular formula C24H40N6O8 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid
PubChem CID58038722
Molecular FormulaC24H40N6O8
Molecular Weight540.62 g/mol
Exact Mass540.29
IUPAC Name(2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid
SMILESCC(Cc1cn(CCCCCCC(=O)NCCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)nn1)C(=O)O
InChIInChI=1S/C24H40N6O8/c1-17(22(34)35)15-18-16-30(29-28-18)14-8-3-2-5-9-20(31)25-12-6-4-7-13-26-24(38)27-19(23(36)37)10-11-21(32)33/h16-17,19H,2-15H2,1H3,(H,25,31)(H,32,33)(H,34,35)(H,36,37)(H2,26,27,38)/t17?,19-/m0/s1
InChIKeyXHPKXDNFMHRWTI-NNBQYGFHSA-N
XLogP1.40
TPSA212.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 51.40
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-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid (CID 58038722) is (2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid is CC(Cc1cn(CCCCCCC(=O)NCCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid?
The InChIKey is XHPKXDNFMHRWTI-NNBQYGFHSA-N. The full InChI is InChI=1S/C24H40N6O8/c1-17(22(34)35)15-18-16-30(29-28-18)14-8-3-2-5-9-20(31)25-12-6-4-7-13-26-24(38)27-19(23(36)37)10-11-21(32)33/h16-17,19H,2-15H2,1H3,(H,25,31)(H,32,33)(H,34,35)(H,36,37)(H2,26,27,38)/t17?,19-/m0/s1.
What are the key properties of (2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid?
(2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 540.62 g/mol, XLogP of 1.40, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[7-[4-(2-carboxypropyl)triazol-1-yl]heptanoylamino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 58038722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).