(2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide

C30H37N3O4 — CID 89404296

About (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide

(2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide (PubChem CID 89404296) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide
• PubChem CID: 89404296
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide
• SMILES: CC[C@H](C)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C30H37N3O4/c1-5-19(2)20(3)28(35)33-26(16-22-17-31-24-14-10-9-13-23(22)24)29(36)32-25(27(34)30(4)18-37-30)15-21-11-7-6-8-12-21/h6-14,17,19-20,25-26,31H,5,15-16,18H2,1-4H3,(H,32,36)(H,33,35)/t19-,20+,25-,26-,30+/m0/s1
• InChIKey: MHTBMTPXSRZYOJ-LGLGKKJNSA-N
• XLogP: 3.96
• TPSA: 103.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide?

The IUPAC name of (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide (CID 89404296) is (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide.

What is the SMILES notation for (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide?

The canonical SMILES for (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide is CC[C@H](C)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide?

The InChIKey is MHTBMTPXSRZYOJ-LGLGKKJNSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-5-19(2)20(3)28(35)33-26(16-22-17-31-24-14-10-9-13-23(22)24)29(36)32-25(27(34)30(4)18-37-30)15-21-11-7-6-8-12-21/h6-14,17,19-20,25-26,31H,5,15-16,18H2,1-4H3,(H,32,36)(H,33,35)/t19-,20+,25-,26-,30+/m0/s1.

What are the key properties of (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide?

(2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide has a molecular weight of 503.64 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide is sourced from PubChem (CID 89404296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).