tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate

C31H35Cl2N5O4 — CID 155690885

About tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 155690885) has the molecular formula C31H35Cl2N5O4 and a molecular weight of 612.56 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 155690885
• Molecular Formula: C31H35Cl2N5O4
• Molecular Weight: 612.56 g/mol
• Exact Mass: 611.21
• IUPAC Name: tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: [H]/N=C/C(=C\N)c1ccc(NC(=O)C(Cc2cc(-c3ccc(=O)n(C(C)C)c3)ccc2Cl)NC(=O)OC(C)(C)C)cc1Cl
• InChI: InChI=1S/C31H35Cl2N5O4/c1-18(2)38-17-20(7-11-28(38)39)19-6-10-25(32)21(12-19)13-27(37-30(41)42-31(3,4)5)29(40)36-23-8-9-24(26(33)14-23)22(15-34)16-35/h6-12,14-18,27,34H,13,35H2,1-5H3,(H,36,40)(H,37,41)/b22-16+,34-15+
• InChIKey: IFDLEHRMBDOQFS-IVPUDPLCSA-N
• XLogP: 6.43
• TPSA: 139.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate (CID 155690885) is tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate is [H]/N=C/C(=C\N)c1ccc(NC(=O)C(Cc2cc(-c3ccc(=O)n(C(C)C)c3)ccc2Cl)NC(=O)OC(C)(C)C)cc1Cl.

What is the InChIKey of tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is IFDLEHRMBDOQFS-IVPUDPLCSA-N. The full InChI is InChI=1S/C31H35Cl2N5O4/c1-18(2)38-17-20(7-11-28(38)39)19-6-10-25(32)21(12-19)13-27(37-30(41)42-31(3,4)5)29(40)36-23-8-9-24(26(33)14-23)22(15-34)16-35/h6-12,14-18,27,34H,13,35H2,1-5H3,(H,36,40)(H,37,41)/b22-16+,34-15+.

What are the key properties of tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 612.56 g/mol, XLogP of 6.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155690885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).