(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C44H70N4O6 — CID 158971991

About (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]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,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 158971991) has the molecular formula C44H70N4O6 and a molecular weight of 751.07 g/mol. Its IUPAC name is (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]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,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 158971991
• Molecular Formula: C44H70N4O6
• Molecular Weight: 751.07 g/mol
• Exact Mass: 750.53
• IUPAC Name: (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1nccc2ccccc12)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C44H70N4O6/c1-12-30(6)43(47(10)44(53)34(28(2)3)25-39(51)42(29(4)5)46(8)9)40(54-11)26-41(52)48-24-16-20-37(48)35(27-49)31(7)38(50)21-15-19-36-33-18-14-13-17-32(33)22-23-45-36/h13-14,17-18,22-23,28-31,34-35,37,40,42-43,49H,12,15-16,19-21,24-27H2,1-11H3/t30-,31+,34-,35+,37-,40+,42-,43?/m0/s1
• InChIKey: LNYRHCVECZAKOZ-DHGHIVABSA-N
• XLogP: 6.46
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.07
LogP ≤ 5	6.46
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,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]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,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 158971991) is (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]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,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]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,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1nccc2ccccc12)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,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is LNYRHCVECZAKOZ-DHGHIVABSA-N. The full InChI is InChI=1S/C44H70N4O6/c1-12-30(6)43(47(10)44(53)34(28(2)3)25-39(51)42(29(4)5)46(8)9)40(54-11)26-41(52)48-24-16-20-37(48)35(27-49)31(7)38(50)21-15-19-36-33-18-14-13-17-32(33)22-23-45-36/h13-14,17-18,22-23,28-31,34-35,37,40,42-43,49H,12,15-16,19-21,24-27H2,1-11H3/t30-,31+,34-,35+,37-,40+,42-,43?/m0/s1.

What are the key properties of (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]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,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]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 751.07 g/mol, XLogP of 6.46, 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,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-1-yl-3-methyl-4-oxoheptan-2-yl]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 158971991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).