(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid

C27H43N3O4 — CID 91604301

About (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid (PubChem CID 91604301) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid
• PubChem CID: 91604301
• Molecular Formula: C27H43N3O4
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.33
• IUPAC Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid
• SMILES: CCC(=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C27H43N3O4/c1-10-18(25(33)34)16-20(17(2)3)29-23(31)21(26(4,5)6)30-24(32)22(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,10H2,1-9H3,(H,29,31)(H,30,32)(H,33,34)/t20-,21-,22-/m1/s1
• InChIKey: XBROTKNMVZWINA-YPAWHYETSA-N
• XLogP: 3.64
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid?

The IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid (CID 91604301) is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid?

The canonical SMILES for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid is CCC(=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C)C(C)C)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid?

The InChIKey is XBROTKNMVZWINA-YPAWHYETSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-10-18(25(33)34)16-20(17(2)3)29-23(31)21(26(4,5)6)30-24(32)22(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,10H2,1-9H3,(H,29,31)(H,30,32)(H,33,34)/t20-,21-,22-/m1/s1.

What are the key properties of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid?

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid has a molecular weight of 473.66 g/mol, XLogP of 3.64, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid is sourced from PubChem (CID 91604301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).