tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate

C27H38N4O4 — CID 58054191

IUPACtert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C
InChIInChI=1S/C27H38N4O4/c1-26(2,3)19(24(33)28-7)17-21(32)22-20-13-14-30(25(34)35-27(4,5)6)15-16-31(20)23(29-22)18-11-9-8-10-12-18/h8-12,19H,13-17H2,1-7H3,(H,28,33)/t19-/m1/s1
InChIKeyNUDYQKHSEPUTQM-LJQANCHMSA-N
MW482.63 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate

tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate (PubChem CID 58054191) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate
PubChem CID58054191
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Nametert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C
InChIInChI=1S/C27H38N4O4/c1-26(2,3)19(24(33)28-7)17-21(32)22-20-13-14-30(25(34)35-27(4,5)6)15-16-31(20)23(29-22)18-11-9-8-10-12-18/h8-12,19H,13-17H2,1-7H3,(H,28,33)/t19-/m1/s1
InChIKeyNUDYQKHSEPUTQM-LJQANCHMSA-N
XLogP4.32
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate?
The IUPAC name of tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate (CID 58054191) is tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate?
The canonical SMILES for tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate is CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C.
What is the InChIKey of tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate?
The InChIKey is NUDYQKHSEPUTQM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-26(2,3)19(24(33)28-7)17-21(32)22-20-13-14-30(25(34)35-27(4,5)6)15-16-31(20)23(29-22)18-11-9-8-10-12-18/h8-12,19H,13-17H2,1-7H3,(H,28,33)/t19-/m1/s1.
What are the key properties of tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate?
tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 58054191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).