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

C43H72N4O7 — CID 58185722

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

(2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 58185722) has the molecular formula C43H72N4O7 and a molecular weight of 757.07 g/mol. Its IUPAC name is (2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-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)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 58185722
• Molecular Formula: C43H72N4O7
• Molecular Weight: 757.07 g/mol
• Exact Mass: 756.54
• IUPAC Name: (2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](CO)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C43H72N4O7/c1-13-29(7)41(46(11)43(53)32(27(3)4)24-37(50)40(28(5)6)45(9)10)38(54-12)25-39(51)47-22-18-21-35(47)33(26-48)30(8)42(52)44-34(36(49)14-2)23-31-19-16-15-17-20-31/h15-17,19-20,27-30,32-35,38,40-41,48H,13-14,18,21-26H2,1-12H3,(H,44,52)/t29-,30+,32-,33+,34-,35-,38+,40?,41-/m0/s1
• InChIKey: PJLGZCVINJAOLZ-IZCBRMOESA-N
• XLogP: 5.02
• TPSA: 136.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.07
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-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)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 58185722) is (2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-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)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-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)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](CO)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-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 PJLGZCVINJAOLZ-IZCBRMOESA-N. The full InChI is InChI=1S/C43H72N4O7/c1-13-29(7)41(46(11)43(53)32(27(3)4)24-37(50)40(28(5)6)45(9)10)38(54-12)25-39(51)47-22-18-21-35(47)33(26-48)30(8)42(52)44-34(36(49)14-2)23-31-19-16-15-17-20-31/h15-17,19-20,27-30,32-35,38,40-41,48H,13-14,18,21-26H2,1-12H3,(H,44,52)/t29-,30+,32-,33+,34-,35-,38+,40?,41-/m0/s1.

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

(2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-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 757.07 g/mol, XLogP of 5.02, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-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 58185722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).