(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide

C38H66N4O6 — CID 131978151

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide (PubChem CID 131978151) has the molecular formula C38H66N4O6 and a molecular weight of 674.97 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide
• PubChem CID: 131978151
• Molecular Formula: C38H66N4O6
• Molecular Weight: 674.97 g/mol
• Exact Mass: 674.50
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide
• SMILES: CCC(C)c1ccc([C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC)C(C)C)cc1
• InChI: InChI=1S/C38H66N4O6/c1-13-24(5)28-17-19-29(20-18-28)35(44)27(8)40-37(45)26(7)36(48-12)30-16-15-21-42(30)32(43)22-31(47-11)34(25(6)14-2)41(10)38(46)33(39-9)23(3)4/h17-20,23-27,30-31,33-36,39,44H,13-16,21-22H2,1-12H3,(H,40,45)/t24?,25-,26+,27+,30-,31+,33-,34-,35+,36+/m0/s1
• InChIKey: PNJIGAWETWGBQP-FZSPBOLISA-N
• XLogP: 4.90
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.97
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide (CID 131978151) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide is CCC(C)c1ccc([C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC)C(C)C)cc1.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide?

The InChIKey is PNJIGAWETWGBQP-FZSPBOLISA-N. The full InChI is InChI=1S/C38H66N4O6/c1-13-24(5)28-17-19-29(20-18-28)35(44)27(8)40-37(45)26(7)36(48-12)30-16-15-21-42(30)32(43)22-31(47-11)34(25(6)14-2)41(10)38(46)33(39-9)23(3)4/h17-20,23-27,30-31,33-36,39,44H,13-16,21-22H2,1-12H3,(H,40,45)/t24?,25-,26+,27+,30-,31+,33-,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-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide has a molecular weight of 674.97 g/mol, XLogP of 4.90, 19 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-butan-2-ylphenyl)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(methylamino)butanamide is sourced from PubChem (CID 131978151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).