(4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

C24H27N5O5S — CID 50991510

IUPAC(4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C24H27N5O5S/c25-23(33)19(12-17-13-26-14-27-17)29-24(34)18(8-10-22(31)32)28-21(30)9-5-15-3-6-16(7-4-15)20-2-1-11-35-20/h1-4,6-7,11,13-14,18-19H,5,8-10,12H2,(H2,25,33)(H,26,27)(H,28,30)(H,29,34)(H,31,32)/t18-,19-/m0/s1
InChIKeyZMGHGYMGQVMACZ-OALUTQOASA-N
MW497.58 g/mol
LogP1.63
Rot. Bonds13

About (4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

(4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (PubChem CID 50991510) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
PubChem CID50991510
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name(4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C24H27N5O5S/c25-23(33)19(12-17-13-26-14-27-17)29-24(34)18(8-10-22(31)32)28-21(30)9-5-15-3-6-16(7-4-15)20-2-1-11-35-20/h1-4,6-7,11,13-14,18-19H,5,8-10,12H2,(H2,25,33)(H,26,27)(H,28,30)(H,29,34)(H,31,32)/t18-,19-/m0/s1
InChIKeyZMGHGYMGQVMACZ-OALUTQOASA-N
XLogP1.63
TPSA167.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (CID 50991510) is (4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1.
What is the InChIKey of (4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The InChIKey is ZMGHGYMGQVMACZ-OALUTQOASA-N. The full InChI is InChI=1S/C24H27N5O5S/c25-23(33)19(12-17-13-26-14-27-17)29-24(34)18(8-10-22(31)32)28-21(30)9-5-15-3-6-16(7-4-15)20-2-1-11-35-20/h1-4,6-7,11,13-14,18-19H,5,8-10,12H2,(H2,25,33)(H,26,27)(H,28,30)(H,29,34)(H,31,32)/t18-,19-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
(4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid has a molecular weight of 497.58 g/mol, XLogP of 1.63, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is sourced from PubChem (CID 50991510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).