N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate

C56H73ClFN4O7SSi- — CID 86619709

About N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate

N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate (PubChem CID 86619709) has the molecular formula C56H73ClFN4O7SSi- and a molecular weight of 1028.82 g/mol. Its IUPAC name is N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate
• PubChem CID: 86619709
• Molecular Formula: C56H73ClFN4O7SSi-
• Molecular Weight: 1028.82 g/mol
• Exact Mass: 1027.46
• IUPAC Name: N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CNCCCCCCCCCN1CCC(N(C(=O)[O-])c2ccc(F)cc2-c2ccc(OCc3ccccc3)c(Cl)c2)CC1)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C56H74ClFN4O7SSi/c1-56(2,3)71(5,6)69-54(45-25-29-53(50(37-45)60-70(4,65)66)68-41-43-22-16-13-17-23-43)39-59-32-18-10-8-7-9-11-19-33-61-34-30-47(31-35-61)62(55(63)64)51-27-26-46(58)38-48(51)44-24-28-52(49(57)36-44)67-40-42-20-14-12-15-21-42/h12-17,20-29,36-38,47,54,59-60H,7-11,18-19,30-35,39-41H2,1-6H3,(H,63,64)/p-1/t54-/m0/s1
• InChIKey: QAPPUZFJBTWIOS-XSMLMOGHSA-M
• XLogP: 12.37
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.82
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	2
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 N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate?

The IUPAC name of N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate (CID 86619709) is N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate.

What is the SMILES notation for N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate?

The canonical SMILES for N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate is CC(C)(C)[Si](C)(C)O[C@@H](CNCCCCCCCCCN1CCC(N(C(=O)[O-])c2ccc(F)cc2-c2ccc(OCc3ccccc3)c(Cl)c2)CC1)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1.

What is the InChIKey of N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate?

The InChIKey is QAPPUZFJBTWIOS-XSMLMOGHSA-M. The full InChI is InChI=1S/C56H74ClFN4O7SSi/c1-56(2,3)71(5,6)69-54(45-25-29-53(50(37-45)60-70(4,65)66)68-41-43-22-16-13-17-23-43)39-59-32-18-10-8-7-9-11-19-33-61-34-30-47(31-35-61)62(55(63)64)51-27-26-46(58)38-48(51)44-24-28-52(49(57)36-44)67-40-42-20-14-12-15-21-42/h12-17,20-29,36-38,47,54,59-60H,7-11,18-19,30-35,39-41H2,1-6H3,(H,63,64)/p-1/t54-/m0/s1.

What are the key properties of N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate?

N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate has a molecular weight of 1028.82 g/mol, XLogP of 12.37, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 86619709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).