tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C26H33FN4O8 — CID 10674174

About tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10674174) has the molecular formula C26H33FN4O8 and a molecular weight of 548.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 10674174
• Molecular Formula: C26H33FN4O8
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.23
• IUPAC Name: tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: COC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(F)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C)c1cccc(O)c1
• InChI: InChI=1S/C26H33FN4O8/c1-15(23(33)29-21(14-38-5)17-7-6-8-18(32)13-17)28-24(34)20(30-25(35)39-26(2,3)4)11-16-9-10-19(27)22(12-16)31(36)37/h6-10,12-13,15,20-21,32H,11,14H2,1-5H3,(H,28,34)(H,29,33)(H,30,35)/t15-,20+,21-/m0/s1
• InChIKey: UQJAWPZHASDVPB-RVHYNSKXSA-N
• XLogP: 2.88
• TPSA: 169.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10674174) is tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is COC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(F)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C)c1cccc(O)c1.

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

The InChIKey is UQJAWPZHASDVPB-RVHYNSKXSA-N. The full InChI is InChI=1S/C26H33FN4O8/c1-15(23(33)29-21(14-38-5)17-7-6-8-18(32)13-17)28-24(34)20(30-25(35)39-26(2,3)4)11-16-9-10-19(27)22(12-16)31(36)37/h6-10,12-13,15,20-21,32H,11,14H2,1-5H3,(H,28,34)(H,29,33)(H,30,35)/t15-,20+,21-/m0/s1.

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

tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 548.57 g/mol, XLogP of 2.88, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10674174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).