3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

C36H54N5O3P3S — CID 160677445

About 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 160677445) has the molecular formula C36H54N5O3P3S and a molecular weight of 729.85 g/mol. Its IUPAC name is 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
• PubChem CID: 160677445
• Molecular Formula: C36H54N5O3P3S
• Molecular Weight: 729.85 g/mol
• Exact Mass: 729.32
• IUPAC Name: 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)CC(CC[C@H](Cc2ccccc2)N(P)PP)Cc2ccccc2)cs1
• InChI: InChI=1S/C36H54N5O3P3S/c1-27(2)35-37-31(26-48-35)25-39(3)36(43)38-33(16-17-40-18-20-44-21-19-40)34(42)24-30(22-28-10-6-4-7-11-28)14-15-32(41(45)47-46)23-29-12-8-5-9-13-29/h4-13,26-27,30,32-33,47H,14-25,45-46H2,1-3H3,(H,38,43)/t30?,32-,33+/m1/s1
• InChIKey: RNSAHWAGVCORNL-VRVBIONSSA-N
• XLogP: 7.18
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.85
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?

The IUPAC name of 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (CID 160677445) is 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.

What is the SMILES notation for 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?

The canonical SMILES for 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)CC(CC[C@H](Cc2ccccc2)N(P)PP)Cc2ccccc2)cs1.

What is the InChIKey of 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?

The InChIKey is RNSAHWAGVCORNL-VRVBIONSSA-N. The full InChI is InChI=1S/C36H54N5O3P3S/c1-27(2)35-37-31(26-48-35)25-39(3)36(43)38-33(16-17-40-18-20-44-21-19-40)34(42)24-30(22-28-10-6-4-7-11-28)14-15-32(41(45)47-46)23-29-12-8-5-9-13-29/h4-13,26-27,30,32-33,47H,14-25,45-46H2,1-3H3,(H,38,43)/t30?,32-,33+/m1/s1.

What are the key properties of 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?

3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 729.85 g/mol, XLogP of 7.18, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6R,9R)-6-benzyl-9-[diphosphanyl(phosphanyl)amino]-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 160677445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).