(3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid

C24H28ClN5O5 — CID 72948600

About (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid

(3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 72948600) has the molecular formula C24H28ClN5O5 and a molecular weight of 501.97 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 72948600
• Molecular Formula: C24H28ClN5O5
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.18
• IUPAC Name: (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(C)(O)c1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1
• InChI: InChI=1S/C24H28ClN5O5/c1-24(2,35)16-8-15(9-17(25)11-16)19(12-21(32)33)30-20(31)13-28-22(34)14-4-3-5-18(10-14)29-23-26-6-7-27-23/h3-5,8-11,19,35H,6-7,12-13H2,1-2H3,(H,28,34)(H,30,31)(H,32,33)(H2,26,27,29)/t19-/m0/s1
• InChIKey: JOMAFNWFWOIQIA-IBGZPJMESA-N
• XLogP: 2.00
• TPSA: 152.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 72948600) is (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is CC(C)(O)c1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1.

What is the InChIKey of (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is JOMAFNWFWOIQIA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28ClN5O5/c1-24(2,35)16-8-15(9-17(25)11-16)19(12-21(32)33)30-20(31)13-28-22(34)14-4-3-5-18(10-14)29-23-26-6-7-27-23/h3-5,8-11,19,35H,6-7,12-13H2,1-2H3,(H,28,34)(H,30,31)(H,32,33)(H2,26,27,29)/t19-/m0/s1.

What are the key properties of (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?

(3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 501.97 g/mol, XLogP of 2.00, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 72948600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).