(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid

C25H39N5O8 — CID 134174313

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC=O)C(=O)O
InChIInChI=1S/C25H39N5O8/c1-16(2)22(29-19(32)10-5-4-8-14-30-20(33)11-12-21(30)34)24(36)27-17(3)23(35)28-18(25(37)38)9-6-7-13-26-15-31/h11-12,15-18,22H,4-10,13-14H2,1-3H3,(H,26,31)(H,27,36)(H,28,35)(H,29,32)(H,37,38)/t17-,18-,22-/m0/s1
InChIKeyNHDGSWVVFBVGEX-SPEDKVCISA-N
MW537.61 g/mol
LogP-0.40
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid (PubChem CID 134174313) has the molecular formula C25H39N5O8 and a molecular weight of 537.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid
PubChem CID134174313
Molecular FormulaC25H39N5O8
Molecular Weight537.61 g/mol
Exact Mass537.28
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC=O)C(=O)O
InChIInChI=1S/C25H39N5O8/c1-16(2)22(29-19(32)10-5-4-8-14-30-20(33)11-12-21(30)34)24(36)27-17(3)23(35)28-18(25(37)38)9-6-7-13-26-15-31/h11-12,15-18,22H,4-10,13-14H2,1-3H3,(H,26,31)(H,27,36)(H,28,35)(H,29,32)(H,37,38)/t17-,18-,22-/m0/s1
InChIKeyNHDGSWVVFBVGEX-SPEDKVCISA-N
XLogP-0.40
TPSA191.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid (CID 134174313) is (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid?
The InChIKey is NHDGSWVVFBVGEX-SPEDKVCISA-N. The full InChI is InChI=1S/C25H39N5O8/c1-16(2)22(29-19(32)10-5-4-8-14-30-20(33)11-12-21(30)34)24(36)27-17(3)23(35)28-18(25(37)38)9-6-7-13-26-15-31/h11-12,15-18,22H,4-10,13-14H2,1-3H3,(H,26,31)(H,27,36)(H,28,35)(H,29,32)(H,37,38)/t17-,18-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid has a molecular weight of 537.61 g/mol, XLogP of -0.40, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-formamidohexanoic acid is sourced from PubChem (CID 134174313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).