N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

C29H39N3O5 — CID 143095906

About N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 143095906) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• PubChem CID: 143095906
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• SMILES: C=CCNC(=O)[C@@H](N(CC)C(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1C)C(C)(C)C
• InChI: InChI=1S/C29H39N3O5/c1-7-17-30-27(36)25(29(4,5)6)32(8-2)28(37)24(34)22(18-20-13-10-9-11-14-20)31-26(35)21-15-12-16-23(33)19(21)3/h7,9-16,22,24-25,33-34H,1,8,17-18H2,2-6H3,(H,30,36)(H,31,35)/t22?,24?,25-/m1/s1
• InChIKey: QSMDLFAIEKMHCH-PUOLSWATSA-N
• XLogP: 2.97
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The IUPAC name of N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 143095906) is N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

What is the SMILES notation for N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The canonical SMILES for N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is C=CCNC(=O)[C@@H](N(CC)C(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1C)C(C)(C)C.

What is the InChIKey of N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The InChIKey is QSMDLFAIEKMHCH-PUOLSWATSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-7-17-30-27(36)25(29(4,5)6)32(8-2)28(37)24(34)22(18-20-13-10-9-11-14-20)31-26(35)21-15-12-16-23(33)19(21)3/h7,9-16,22,24-25,33-34H,1,8,17-18H2,2-6H3,(H,30,36)(H,31,35)/t22?,24?,25-/m1/s1.

What are the key properties of N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 509.65 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 143095906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).