(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide

C39H66N4O7 — CID 158567138

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide (PubChem CID 158567138) has the molecular formula C39H66N4O7 and a molecular weight of 702.98 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide
• PubChem CID: 158567138
• Molecular Formula: C39H66N4O7
• Molecular Weight: 702.98 g/mol
• Exact Mass: 702.49
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)C(C)C
• InChI: InChI=1S/C39H66N4O7/c1-13-25(4)34(42(10)38(48)29(24(2)3)22-32(44)39(7,8)40-9)31(49-11)23-33(45)43-21-17-20-30(43)36(50-12)26(5)37(47)41-27(6)35(46)28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,34-36,40,46H,13,17,20-23H2,1-12H3,(H,41,47)/t25-,26+,27+,29-,30-,31+,34-,35+,36+/m0/s1
• InChIKey: VRZDNXZQMKIDTH-KLQGJWGCSA-N
• XLogP: 4.37
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.98
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide (CID 158567138) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide?

The InChIKey is VRZDNXZQMKIDTH-KLQGJWGCSA-N. The full InChI is InChI=1S/C39H66N4O7/c1-13-25(4)34(42(10)38(48)29(24(2)3)22-32(44)39(7,8)40-9)31(49-11)23-33(45)43-21-17-20-30(43)36(50-12)26(5)37(47)41-27(6)35(46)28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,34-36,40,46H,13,17,20-23H2,1-12H3,(H,41,47)/t25-,26+,27+,29-,30-,31+,34-,35+,36+/m0/s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide has a molecular weight of 702.98 g/mol, XLogP of 4.37, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide is sourced from PubChem (CID 158567138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).