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

C38H66N4O7S — CID 157064295

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

(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 157064295) has the molecular formula C38H66N4O7S and a molecular weight of 723.03 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 157064295
• Molecular Formula: C38H66N4O7S
• Molecular Weight: 723.03 g/mol
• Exact Mass: 722.47
• IUPAC Name: (2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1cccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C38H66N4O7S/c1-13-25(6)35(41(9)38(46)29(23(2)3)20-31(43)34(39-8)24(4)5)32(48-11)21-33(44)42-22-27(47-10)19-30(42)36(49-12)26(7)37(45)40-17-16-28-15-14-18-50-28/h14-15,18,23-27,29-30,32,34-36,39H,13,16-17,19-22H2,1-12H3,(H,40,45)/t25-,26+,27+,29-,30-,32+,34-,35-,36+/m0/s1
• InChIKey: ABRQCINAYPJJGB-QUTYPKRRSA-N
• XLogP: 4.43
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.03
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 157064295) is (2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1cccs1)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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is ABRQCINAYPJJGB-QUTYPKRRSA-N. The full InChI is InChI=1S/C38H66N4O7S/c1-13-25(6)35(41(9)38(46)29(23(2)3)20-31(43)34(39-8)24(4)5)32(48-11)21-33(44)42-22-27(47-10)19-30(42)36(49-12)26(7)37(45)40-17-16-28-15-14-18-50-28/h14-15,18,23-27,29-30,32,34-36,39H,13,16-17,19-22H2,1-12H3,(H,40,45)/t25-,26+,27+,29-,30-,32+,34-,35-,36+/m0/s1.

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

(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 723.03 g/mol, XLogP of 4.43, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 157064295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).