N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide

C40H54N4O5 — CID 162074568

About N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide

N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide (PubChem CID 162074568) has the molecular formula C40H54N4O5 and a molecular weight of 670.90 g/mol. Its IUPAC name is N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide
• PubChem CID: 162074568
• Molecular Formula: C40H54N4O5
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.41
• IUPAC Name: N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide
• SMILES: CC(=O)C[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@@H](CC(=O)[C@@H](NC(C)=O)C(C)(C)C)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H54N4O5/c1-27(45)22-33(39(3,4)5)38(49)43-44(25-30-17-19-31(20-18-30)34-16-12-13-21-41-34)26-36(48)32(23-29-14-10-9-11-15-29)24-35(47)37(40(6,7)8)42-28(2)46/h9-21,32-33,36-37,48H,22-26H2,1-8H3,(H,42,46)(H,43,49)/t32-,33-,36+,37-/m1/s1
• InChIKey: ZBNPWHXMSYSZBR-SXBIWGHPSA-N
• XLogP: 5.95
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide?

The IUPAC name of N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide (CID 162074568) is N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide.

What is the SMILES notation for N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide?

The canonical SMILES for N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide is CC(=O)C[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@@H](CC(=O)[C@@H](NC(C)=O)C(C)(C)C)Cc1ccccc1)C(C)(C)C.

What is the InChIKey of N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide?

The InChIKey is ZBNPWHXMSYSZBR-SXBIWGHPSA-N. The full InChI is InChI=1S/C40H54N4O5/c1-27(45)22-33(39(3,4)5)38(49)43-44(25-30-17-19-31(20-18-30)34-16-12-13-21-41-34)26-36(48)32(23-29-14-10-9-11-15-29)24-35(47)37(40(6,7)8)42-28(2)46/h9-21,32-33,36-37,48H,22-26H2,1-8H3,(H,42,46)(H,43,49)/t32-,33-,36+,37-/m1/s1.

What are the key properties of N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide?

N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide has a molecular weight of 670.90 g/mol, XLogP of 5.95, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide is sourced from PubChem (CID 162074568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).