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

C43H73N3O7 — CID 158451409

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

(2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 158451409) has the molecular formula C43H73N3O7 and a molecular weight of 744.07 g/mol. Its IUPAC name is (2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 158451409
• Molecular Formula: C43H73N3O7
• Molecular Weight: 744.07 g/mol
• Exact Mass: 743.54
• IUPAC Name: (2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccc(C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C43H73N3O7/c1-15-29(7)40(45(12)43(51)33(26(2)3)24-36(48)39(27(4)5)44(10)11)37(52-13)25-38(49)46-22-16-17-34(46)42(53-14)31(9)35(47)23-30(8)41(50)32-20-18-28(6)19-21-32/h18-21,26-27,29-31,33-34,37,39-42,50H,15-17,22-25H2,1-14H3/t29?,30-,31-,33-,34?,37+,39-,40-,41+,42+/m0/s1
• InChIKey: HEAOVKUBBKNDKK-BCEPDWFISA-N
• XLogP: 6.36
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.07
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 158451409) is (2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

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

The canonical SMILES for (2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CCC(C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccc(C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

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

The InChIKey is HEAOVKUBBKNDKK-BCEPDWFISA-N. The full InChI is InChI=1S/C43H73N3O7/c1-15-29(7)40(45(12)43(51)33(26(2)3)24-36(48)39(27(4)5)44(10)11)37(52-13)25-38(49)46-22-16-17-34(46)42(53-14)31(9)35(47)23-30(8)41(50)32-20-18-28(6)19-21-32/h18-21,26-27,29-31,33-34,37,39-42,50H,15-17,22-25H2,1-14H3/t29?,30-,31-,33-,34?,37+,39-,40-,41+,42+/m0/s1.

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

(2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 744.07 g/mol, XLogP of 6.36, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 158451409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).