tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C32H40IN5O6 — CID 71136875

About tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 71136875) has the molecular formula C32H40IN5O6 and a molecular weight of 717.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• PubChem CID: 71136875
• Molecular Formula: C32H40IN5O6
• Molecular Weight: 717.61 g/mol
• Exact Mass: 717.20
• IUPAC Name: tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• SMILES: C[C@@H](c1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H40IN5O6/c1-21(37(30(42)44-32(5,6)7)19-11-18-34-29(41)43-31(2,3)4)22-14-16-24(17-15-22)38-20-25(33)26(36-28(38)40)35-27(39)23-12-9-8-10-13-23/h8-10,12-17,20-21H,11,18-19H2,1-7H3,(H,34,41)(H,35,36,39,40)/t21-/m0/s1
• InChIKey: YRSFQZUPFWCHFO-NRFANRHFSA-N
• XLogP: 6.30
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.61
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 71136875) is tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is C[C@@H](c1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The InChIKey is YRSFQZUPFWCHFO-NRFANRHFSA-N. The full InChI is InChI=1S/C32H40IN5O6/c1-21(37(30(42)44-32(5,6)7)19-11-18-34-29(41)43-31(2,3)4)22-14-16-24(17-15-22)38-20-25(33)26(36-28(38)40)35-27(39)23-12-9-8-10-13-23/h8-10,12-17,20-21H,11,18-19H2,1-7H3,(H,34,41)(H,35,36,39,40)/t21-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 717.61 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 71136875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).