tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate

C33H45ClFN5O9Si — CID 11814616

About tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate

tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate (PubChem CID 11814616) has the molecular formula C33H45ClFN5O9Si and a molecular weight of 738.29 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate
• PubChem CID: 11814616
• Molecular Formula: C33H45ClFN5O9Si
• Molecular Weight: 738.29 g/mol
• Exact Mass: 737.27
• IUPAC Name: tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate
• SMILES: COC[C@H](NC(=O)[C@H](CC#N)NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(Cl)c1)c1ccc([N+](=O)[O-])c(F)c1
• InChI: InChI=1S/C33H45ClFN5O9Si/c1-32(2,3)48-31(44)39-27(28(49-50(8,9)33(4,5)6)20-11-13-26(41)21(34)16-20)30(43)37-23(14-15-36)29(42)38-24(18-47-7)19-10-12-25(40(45)46)22(35)17-19/h10-13,16-17,23-24,27-28,41H,14,18H2,1-9H3,(H,37,43)(H,38,42)(H,39,44)/t23-,24-,27+,28+/m0/s1
• InChIKey: KDKOZPZIJMYXTP-KBJUPQRZSA-N
• XLogP: 5.95
• TPSA: 202.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.29
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate (CID 11814616) is tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate is COC[C@H](NC(=O)[C@H](CC#N)NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(Cl)c1)c1ccc([N+](=O)[O-])c(F)c1.

What is the InChIKey of tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate?

The InChIKey is KDKOZPZIJMYXTP-KBJUPQRZSA-N. The full InChI is InChI=1S/C33H45ClFN5O9Si/c1-32(2,3)48-31(44)39-27(28(49-50(8,9)33(4,5)6)20-11-13-26(41)21(34)16-20)30(43)37-23(14-15-36)29(42)38-24(18-47-7)19-10-12-25(40(45)46)22(35)17-19/h10-13,16-17,23-24,27-28,41H,14,18H2,1-9H3,(H,37,43)(H,38,42)(H,39,44)/t23-,24-,27+,28+/m0/s1.

What are the key properties of tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate?

tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate has a molecular weight of 738.29 g/mol, XLogP of 5.95, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-hydroxyphenyl)-3-[[(2S)-3-cyano-1-[[(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11814616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).