N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide

C46H67N3O7 — CID 158353688

About N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide

N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide (PubChem CID 158353688) has the molecular formula C46H67N3O7 and a molecular weight of 774.06 g/mol. Its IUPAC name is N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide.

Molecular Properties

• Compound Name: N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide
• PubChem CID: 158353688
• Molecular Formula: C46H67N3O7
• Molecular Weight: 774.06 g/mol
• Exact Mass: 773.50
• IUPAC Name: N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide
• SMILES: CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CCCCCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C46H67N3O7/c1-33(2)27-40(42(51)31-38(29-36-17-11-7-12-18-36)45(54)48-41(28-34(3)4)43(52)46(5)32-56-46)47-44(53)37(21-20-35-15-9-6-10-16-35)30-39(50)19-13-8-14-22-49-23-25-55-26-24-49/h6-7,9-12,15-18,33-34,37-38,40-41H,8,13-14,19-32H2,1-5H3,(H,47,53)(H,48,54)/t37?,38-,40+,41+,46-/m1/s1
• InChIKey: JEZQGCHMZJZWSO-GKDOJYKXSA-N
• XLogP: 6.33
• TPSA: 134.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.06
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide?

The IUPAC name of N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide (CID 158353688) is N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide.

What is the SMILES notation for N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide?

The canonical SMILES for N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide is CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CCCCCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide?

The InChIKey is JEZQGCHMZJZWSO-GKDOJYKXSA-N. The full InChI is InChI=1S/C46H67N3O7/c1-33(2)27-40(42(51)31-38(29-36-17-11-7-12-18-36)45(54)48-41(28-34(3)4)43(52)46(5)32-56-46)47-44(53)37(21-20-35-15-9-6-10-16-35)30-39(50)19-13-8-14-22-49-23-25-55-26-24-49/h6-7,9-12,15-18,33-34,37-38,40-41H,8,13-14,19-32H2,1-5H3,(H,47,53)(H,48,54)/t37?,38-,40+,41+,46-/m1/s1.

What are the key properties of N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide?

N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide has a molecular weight of 774.06 g/mol, XLogP of 6.33, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide is sourced from PubChem (CID 158353688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).