N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide

C31H38N4O4 — CID 58343402

About N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 58343402) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide
• PubChem CID: 58343402
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide
• SMILES: CC1(C)[C@H]2CC[C@@H](CNCC(=O)Nc3ccc(C#Cc4ccc(C(=O)N[C@@H](CN)C(=O)CO)cc4)cc3)[C@@H]1C2
• InChI: InChI=1S/C31H38N4O4/c1-31(2)24-12-11-23(26(31)15-24)17-33-18-29(38)34-25-13-7-21(8-14-25)4-3-20-5-9-22(10-6-20)30(39)35-27(16-32)28(37)19-36/h5-10,13-14,23-24,26-27,33,36H,11-12,15-19,32H2,1-2H3,(H,34,38)(H,35,39)/t23-,24-,26-,27-/m0/s1
• InChIKey: WXIVPFHMTAMOMN-DROSFRCNSA-N
• XLogP: 2.31
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide (CID 58343402) is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide.

What is the SMILES notation for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide is CC1(C)[C@H]2CC[C@@H](CNCC(=O)Nc3ccc(C#Cc4ccc(C(=O)N[C@@H](CN)C(=O)CO)cc4)cc3)[C@@H]1C2.

What is the InChIKey of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

The InChIKey is WXIVPFHMTAMOMN-DROSFRCNSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-31(2)24-12-11-23(26(31)15-24)17-33-18-29(38)34-25-13-7-21(8-14-25)4-3-20-5-9-22(10-6-20)30(39)35-27(16-32)28(37)19-36/h5-10,13-14,23-24,26-27,33,36H,11-12,15-19,32H2,1-2H3,(H,34,38)(H,35,39)/t23-,24-,26-,27-/m0/s1.

What are the key properties of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 530.67 g/mol, XLogP of 2.31, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).