(2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid

C26H31Cl2N5O3 — CID 152521388

About (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid

(2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid (PubChem CID 152521388) has the molecular formula C26H31Cl2N5O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid
• PubChem CID: 152521388
• Molecular Formula: C26H31Cl2N5O3
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.18
• IUPAC Name: (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid
• SMILES: CC(C)Nc1cc(-c2c[nH]c(C(=O)NC(C[C@H](C)[C@](C)(N)C(=O)O)c3cccc(Cl)c3)c2)c(Cl)cn1
• InChI: InChI=1S/C26H31Cl2N5O3/c1-14(2)32-23-11-19(20(28)13-31-23)17-10-22(30-12-17)24(34)33-21(16-6-5-7-18(27)9-16)8-15(3)26(4,29)25(35)36/h5-7,9-15,21,30H,8,29H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)/t15-,21?,26-/m0/s1
• InChIKey: YHPDPZLDOQQYER-YUOVYVCQSA-N
• XLogP: 5.50
• TPSA: 133.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid?

The IUPAC name of (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid (CID 152521388) is (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid?

The canonical SMILES for (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid is CC(C)Nc1cc(-c2c[nH]c(C(=O)NC(C[C@H](C)[C@](C)(N)C(=O)O)c3cccc(Cl)c3)c2)c(Cl)cn1.

What is the InChIKey of (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid?

The InChIKey is YHPDPZLDOQQYER-YUOVYVCQSA-N. The full InChI is InChI=1S/C26H31Cl2N5O3/c1-14(2)32-23-11-19(20(28)13-31-23)17-10-22(30-12-17)24(34)33-21(16-6-5-7-18(27)9-16)8-15(3)26(4,29)25(35)36/h5-7,9-15,21,30H,8,29H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)/t15-,21?,26-/m0/s1.

What are the key properties of (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid?

(2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid has a molecular weight of 532.47 g/mol, XLogP of 5.50, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid is sourced from PubChem (CID 152521388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).