tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate

C30H36N8O3 — CID 165398761

About tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate

tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate (PubChem CID 165398761) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate
• PubChem CID: 165398761
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate
• SMILES: C/N=C/C(Nc1ncc2c(n1)N(c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N(Cc1ccccc1)CC2)=C(C)N
• InChI: InChI=1S/C30H36N8O3/c1-20(31)25(18-32-5)35-27-33-17-22-14-15-37(19-21-10-7-6-8-11-21)29(40)38(26(22)36-27)24-13-9-12-23(16-24)34-28(39)41-30(2,3)4/h6-13,16-18H,14-15,19,31H2,1-5H3,(H,34,39)(H,33,35,36)/b25-20?,32-18+
• InChIKey: KXUFEUOTLPWDML-OWWMLWHBSA-N
• XLogP: 5.44
• TPSA: 138.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate (CID 165398761) is tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate is C/N=C/C(Nc1ncc2c(n1)N(c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N(Cc1ccccc1)CC2)=C(C)N.

What is the InChIKey of tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate?

The InChIKey is KXUFEUOTLPWDML-OWWMLWHBSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-20(31)25(18-32-5)35-27-33-17-22-14-15-37(19-21-10-7-6-8-11-21)29(40)38(26(22)36-27)24-13-9-12-23(16-24)34-28(39)41-30(2,3)4/h6-13,16-18H,14-15,19,31H2,1-5H3,(H,34,39)(H,33,35,36)/b25-20?,32-18+.

What are the key properties of tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate?

tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate has a molecular weight of 556.67 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[(3-amino-1-methyliminobut-2-en-2-yl)amino]-7-benzyl-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]carbamate is sourced from PubChem (CID 165398761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).