benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate

C30H36N4O8S — CID 166791592

About benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate

benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate (PubChem CID 166791592) has the molecular formula C30H36N4O8S and a molecular weight of 612.71 g/mol. Its IUPAC name is benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate
• PubChem CID: 166791592
• Molecular Formula: C30H36N4O8S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.23
• IUPAC Name: benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](C(=O)Nc1cc2ccncc2s1)C1CCC(CO[N+](=O)[O-])(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C30H36N4O8S/c1-29(2,3)42-28(37)32-16-23(26(35)33-25-15-22-11-14-31-17-24(22)43-25)21-9-12-30(13-10-21,19-41-34(38)39)27(36)40-18-20-7-5-4-6-8-20/h4-8,11,14-15,17,21,23H,9-10,12-13,16,18-19H2,1-3H3,(H,32,37)(H,33,35)/t21?,23-,30?/m1/s1
• InChIKey: XFLAJOAVLCKLPB-XLGWRGSPSA-N
• XLogP: 5.50
• TPSA: 158.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate?

The IUPAC name of benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate (CID 166791592) is benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate.

What is the SMILES notation for benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate?

The canonical SMILES for benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)NC[C@@H](C(=O)Nc1cc2ccncc2s1)C1CCC(CO[N+](=O)[O-])(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate?

The InChIKey is XFLAJOAVLCKLPB-XLGWRGSPSA-N. The full InChI is InChI=1S/C30H36N4O8S/c1-29(2,3)42-28(37)32-16-23(26(35)33-25-15-22-11-14-31-17-24(22)43-25)21-9-12-30(13-10-21,19-41-34(38)39)27(36)40-18-20-7-5-4-6-8-20/h4-8,11,14-15,17,21,23H,9-10,12-13,16,18-19H2,1-3H3,(H,32,37)(H,33,35)/t21?,23-,30?/m1/s1.

What are the key properties of benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate?

benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate has a molecular weight of 612.71 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 166791592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).