(2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide

C40H65N3O7 — CID 146730544

About (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide

(2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide (PubChem CID 146730544) has the molecular formula C40H65N3O7 and a molecular weight of 699.97 g/mol. Its IUPAC name is (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide
• PubChem CID: 146730544
• Molecular Formula: C40H65N3O7
• Molecular Weight: 699.97 g/mol
• Exact Mass: 699.48
• IUPAC Name: (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide
• SMILES: CO[C@H]([C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C1CCCC1)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N)C(C)C
• InChI: InChI=1S/C40H65N3O7/c1-25(2)30(23-34(45)40(5,6)41)39(48)42(7)36(28-16-13-14-17-28)33(49-8)24-35(46)43-21-15-20-31(43)38(50-9)27(4)32(44)22-26(3)37(47)29-18-11-10-12-19-29/h10-12,18-19,25-28,30-31,33,36-38,47H,13-17,20-24,41H2,1-9H3/t26-,27-,30-,31-,33+,36-,37+,38+/m0/s1
• InChIKey: RHKVIDMIWSEXJO-WLOXQBAZSA-N
• XLogP: 5.35
• TPSA: 139.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.97
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide?

The IUPAC name of (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide (CID 146730544) is (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide.

What is the SMILES notation for (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide?

The canonical SMILES for (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide is CO[C@H]([C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C1CCCC1)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N)C(C)C.

What is the InChIKey of (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide?

The InChIKey is RHKVIDMIWSEXJO-WLOXQBAZSA-N. The full InChI is InChI=1S/C40H65N3O7/c1-25(2)30(23-34(45)40(5,6)41)39(48)42(7)36(28-16-13-14-17-28)33(49-8)24-35(46)43-21-15-20-31(43)38(50-9)27(4)32(44)22-26(3)37(47)29-18-11-10-12-19-29/h10-12,18-19,25-28,30-31,33,36-38,47H,13-17,20-24,41H2,1-9H3/t26-,27-,30-,31-,33+,36-,37+,38+/m0/s1.

What are the key properties of (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide?

(2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide has a molecular weight of 699.97 g/mol, XLogP of 5.35, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide is sourced from PubChem (CID 146730544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).