(2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C46H81N5O9Si — CID 147500482

About (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 147500482) has the molecular formula C46H81N5O9Si and a molecular weight of 876.27 g/mol. Its IUPAC name is (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 147500482
• Molecular Formula: C46H81N5O9Si
• Molecular Weight: 876.27 g/mol
• Exact Mass: 875.58
• IUPAC Name: (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• 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@@H](C(C)C)N(C)C(=O)NCCC[Si](C)(C)O)C(C)C
• InChI: InChI=1S/C46H81N5O9Si/c1-15-31(6)41(49(9)45(56)35(29(2)3)27-37(52)40(30(4)5)50(10)46(57)47-24-20-26-61(13,14)58)38(59-11)28-39(53)51-25-19-23-36(51)43(60-12)32(7)44(55)48-33(8)42(54)34-21-17-16-18-22-34/h16-18,21-22,29-33,35-36,38,40-43,54,58H,15,19-20,23-28H2,1-14H3,(H,47,57)(H,48,55)/t31-,32+,33+,35-,36-,38+,40-,41-,42+,43+/m1/s1
• InChIKey: FHHVUUZBRFVUBE-SMUWWKKJSA-N
• XLogP: 5.63
• TPSA: 178.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.27
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 147500482) is (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide 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@@H](C(C)C)N(C)C(=O)NCCC[Si](C)(C)O)C(C)C.

What is the InChIKey of (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is FHHVUUZBRFVUBE-SMUWWKKJSA-N. The full InChI is InChI=1S/C46H81N5O9Si/c1-15-31(6)41(49(9)45(56)35(29(2)3)27-37(52)40(30(4)5)50(10)46(57)47-24-20-26-61(13,14)58)38(59-11)28-39(53)51-25-19-23-36(51)43(60-12)32(7)44(55)48-33(8)42(54)34-21-17-16-18-22-34/h16-18,21-22,29-33,35-36,38,40-43,54,58H,15,19-20,23-28H2,1-14H3,(H,47,57)(H,48,55)/t31-,32+,33+,35-,36-,38+,40-,41-,42+,43+/m1/s1.

What are the key properties of (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 876.27 g/mol, XLogP of 5.63, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-[3-[hydroxy(dimethyl)silyl]propylcarbamoyl-methylamino]-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-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,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 147500482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).