(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C42H72N4O6 — CID 152854750

About (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 152854750) has the molecular formula C42H72N4O6 and a molecular weight of 729.06 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 152854750
• Molecular Formula: C42H72N4O6
• Molecular Weight: 729.06 g/mol
• Exact Mass: 728.55
• IUPAC Name: (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCCc1ccc(N(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C42H72N4O6/c1-14-29(6)40(45(11)42(50)33(27(2)3)25-36(48)39(43-8)28(4)5)37(51-12)26-38(49)46-24-16-18-34(46)41(52-13)30(7)35(47)19-15-17-31-20-22-32(23-21-31)44(9)10/h20-23,27-30,33-34,37,39-41,43H,14-19,24-26H2,1-13H3/t29?,30-,33-,34-,37+,39-,40-,41+/m0/s1
• InChIKey: TWBUCPBGBDWQGW-FCNYAORHSA-N
• XLogP: 6.04
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.06
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 152854750) is (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCCc1ccc(N(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is TWBUCPBGBDWQGW-FCNYAORHSA-N. The full InChI is InChI=1S/C42H72N4O6/c1-14-29(6)40(45(11)42(50)33(27(2)3)25-36(48)39(43-8)28(4)5)37(51-12)26-38(49)46-24-16-18-34(46)41(52-13)30(7)35(47)19-15-17-31-20-22-32(23-21-31)44(9)10/h20-23,27-30,33-34,37,39-41,43H,14-19,24-26H2,1-13H3/t29?,30-,33-,34-,37+,39-,40-,41+/m0/s1.

What are the key properties of (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 729.06 g/mol, XLogP of 6.04, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 152854750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).