(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

C24H32N4O5S — CID 50991425

IUPAC(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O
InChIInChI=1S/C24H32N4O5S/c25-14-2-1-4-18(23(26)32)28-24(33)19(11-13-22(30)31)27-21(29)12-8-16-6-9-17(10-7-16)20-5-3-15-34-20/h3,5-7,9-10,15,18-19H,1-2,4,8,11-14,25H2,(H2,26,32)(H,27,29)(H,28,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyCPYISUHNJGFCRY-OALUTQOASA-N
MW488.61 g/mol
LogP1.80
Rot. Bonds15

About (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (PubChem CID 50991425) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
PubChem CID50991425
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O
InChIInChI=1S/C24H32N4O5S/c25-14-2-1-4-18(23(26)32)28-24(33)19(11-13-22(30)31)27-21(29)12-8-16-6-9-17(10-7-16)20-5-3-15-34-20/h3,5-7,9-10,15,18-19H,1-2,4,8,11-14,25H2,(H2,26,32)(H,27,29)(H,28,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyCPYISUHNJGFCRY-OALUTQOASA-N
XLogP1.80
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (CID 50991425) is (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O.
What is the InChIKey of (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The InChIKey is CPYISUHNJGFCRY-OALUTQOASA-N. The full InChI is InChI=1S/C24H32N4O5S/c25-14-2-1-4-18(23(26)32)28-24(33)19(11-13-22(30)31)27-21(29)12-8-16-6-9-17(10-7-16)20-5-3-15-34-20/h3,5-7,9-10,15,18-19H,1-2,4,8,11-14,25H2,(H2,26,32)(H,27,29)(H,28,33)(H,30,31)/t18-,19-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid has a molecular weight of 488.61 g/mol, XLogP of 1.80, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is sourced from PubChem (CID 50991425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).