tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate

C27H35N5O8S — CID 88910496

About tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate (PubChem CID 88910496) has the molecular formula C27H35N5O8S and a molecular weight of 589.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 88910496
• Molecular Formula: C27H35N5O8S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.22
• IUPAC Name: tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C27H35N5O8S/c1-5-6-15-39-19-13-11-18(12-14-19)16-21(29-25(35)40-27(2,3)4)24(34)30-31-26(36)41-17-23(33)28-20-9-7-8-10-22(20)32(37)38/h7-14,21H,5-6,15-17H2,1-4H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t21-/m0/s1
• InChIKey: RHYIKHUJQDPEBC-NRFANRHFSA-N
• XLogP: 4.32
• TPSA: 178.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.32
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate (CID 88910496) is tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate is CCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1.

What is the InChIKey of tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is RHYIKHUJQDPEBC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35N5O8S/c1-5-6-15-39-19-13-11-18(12-14-19)16-21(29-25(35)40-27(2,3)4)24(34)30-31-26(36)41-17-23(33)28-20-9-7-8-10-22(20)32(37)38/h7-14,21H,5-6,15-17H2,1-4H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t21-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 589.67 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 88910496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).