(3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid

C21H31N5O8 — CID 121313359

IUPAC(3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
SMILESCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H31N5O8/c1-13(27)14(6-5-10-23-21(22)34)25-20(33)15(12-19(31)32)24-16(28)7-3-2-4-11-26-17(29)8-9-18(26)30/h8-9,14-15H,2-7,10-12H2,1H3,(H,24,28)(H,25,33)(H,31,32)(H3,22,23,34)/t14-,15-/m0/s1
InChIKeyUXMLNVHDSJZBKN-GJZGRUSLSA-N
MW481.51 g/mol
LogP-1.05
Rot. Bonds16

About (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid

(3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (PubChem CID 121313359) has the molecular formula C21H31N5O8 and a molecular weight of 481.51 g/mol. Its IUPAC name is (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
PubChem CID121313359
Molecular FormulaC21H31N5O8
Molecular Weight481.51 g/mol
Exact Mass481.22
IUPAC Name(3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
SMILESCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H31N5O8/c1-13(27)14(6-5-10-23-21(22)34)25-20(33)15(12-19(31)32)24-16(28)7-3-2-4-11-26-17(29)8-9-18(26)30/h8-9,14-15H,2-7,10-12H2,1H3,(H,24,28)(H,25,33)(H,31,32)(H3,22,23,34)/t14-,15-/m0/s1
InChIKeyUXMLNVHDSJZBKN-GJZGRUSLSA-N
XLogP-1.05
TPSA205.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (CID 121313359) is (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
The InChIKey is UXMLNVHDSJZBKN-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H31N5O8/c1-13(27)14(6-5-10-23-21(22)34)25-20(33)15(12-19(31)32)24-16(28)7-3-2-4-11-26-17(29)8-9-18(26)30/h8-9,14-15H,2-7,10-12H2,1H3,(H,24,28)(H,25,33)(H,31,32)(H3,22,23,34)/t14-,15-/m0/s1.
What are the key properties of (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
(3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid has a molecular weight of 481.51 g/mol, XLogP of -1.05, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 121313359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).