(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide

C25H29N3O5S — CID 136614642

About (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide

(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide (PubChem CID 136614642) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide
• PubChem CID: 136614642
• Molecular Formula: C25H29N3O5S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.18
• IUPAC Name: (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide
• SMILES: Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)Cc1cccs1)c1ccccc1)C(C)C
• InChI: InChI=1S/C25H29N3O5S/c1-14(2)22(23(31)21-15(3)24(32)28-25(21)33)27-20(30)13-18(16-8-5-4-6-9-16)26-19(29)12-17-10-7-11-34-17/h4-11,14,18,22,28,32-33H,12-13H2,1-3H3,(H,26,29)(H,27,30)/t18-,22-/m0/s1
• InChIKey: ZJFORWJODROXCT-AVRDEDQJSA-N
• XLogP: 3.61
• TPSA: 131.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide?

The IUPAC name of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide (CID 136614642) is (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide.

What is the SMILES notation for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide?

The canonical SMILES for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide is Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)Cc1cccs1)c1ccccc1)C(C)C.

What is the InChIKey of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide?

The InChIKey is ZJFORWJODROXCT-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-14(2)22(23(31)21-15(3)24(32)28-25(21)33)27-20(30)13-18(16-8-5-4-6-9-16)26-19(29)12-17-10-7-11-34-17/h4-11,14,18,22,28,32-33H,12-13H2,1-3H3,(H,26,29)(H,27,30)/t18-,22-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide?

(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide has a molecular weight of 483.59 g/mol, XLogP of 3.61, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide is sourced from PubChem (CID 136614642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).