[4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate

C28H32N4O8S — CID 166005047

About [4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate

[4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate (PubChem CID 166005047) has the molecular formula C28H32N4O8S and a molecular weight of 584.65 g/mol. Its IUPAC name is [4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate
• PubChem CID: 166005047
• Molecular Formula: C28H32N4O8S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.19
• IUPAC Name: [4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(COC(=O)CC2(CO[N+](=O)[O-])CC2)cc1
• InChI: InChI=1S/C28H32N4O8S/c1-27(2,3)40-26(35)30-14-21(25(34)31-23-12-20-8-11-29-15-22(20)41-23)19-6-4-18(5-7-19)16-38-24(33)13-28(9-10-28)17-39-32(36)37/h4-8,11-12,15,21H,9-10,13-14,16-17H2,1-3H3,(H,30,35)(H,31,34)/t21-/m1/s1
• InChIKey: BMWIAQBXMYZQMV-OAQYLSRUSA-N
• XLogP: 4.97
• TPSA: 158.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	4.97
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 [4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate?

The IUPAC name of [4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate (CID 166005047) is [4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate.

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

The canonical SMILES for [4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate is CC(C)(C)OC(=O)NC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(COC(=O)CC2(CO[N+](=O)[O-])CC2)cc1.

What is the InChIKey of [4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate?

The InChIKey is BMWIAQBXMYZQMV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32N4O8S/c1-27(2,3)40-26(35)30-14-21(25(34)31-23-12-20-8-11-29-15-22(20)41-23)19-6-4-18(5-7-19)16-38-24(33)13-28(9-10-28)17-39-32(36)37/h4-8,11-12,15,21H,9-10,13-14,16-17H2,1-3H3,(H,30,35)(H,31,34)/t21-/m1/s1.

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

[4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate has a molecular weight of 584.65 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate is sourced from PubChem (CID 166005047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).