[3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate

C36H47N5O7 — CID 138643815

IUPAC[3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate
SMILESCCCN(CC1CC1)C(=O)C1=Cc2ccc(C(=O)Oc3ccc(CNC(=O)OC(C)(C)C)c(N)c3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H47N5O7/c1-8-15-41(21-22-9-10-22)31(42)26-16-23-11-12-24(17-29(23)39-30(18-26)40-34(45)48-36(5,6)7)32(43)46-27-14-13-25(28(37)19-27)20-38-33(44)47-35(2,3)4/h11-14,16-17,19,22H,8-10,15,18,20-21,37H2,1-7H3,(H,38,44)(H,39,40,45)
InChIKeyMNDYOCDKUTVQSY-UHFFFAOYSA-N
MW661.80 g/mol
LogP6.50
Rot. Bonds9

About [3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate

[3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate (PubChem CID 138643815) has the molecular formula C36H47N5O7 and a molecular weight of 661.80 g/mol. Its IUPAC name is [3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate.

Molecular Properties

Compound Name[3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate
PubChem CID138643815
Molecular FormulaC36H47N5O7
Molecular Weight661.80 g/mol
Exact Mass661.35
IUPAC Name[3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate
SMILESCCCN(CC1CC1)C(=O)C1=Cc2ccc(C(=O)Oc3ccc(CNC(=O)OC(C)(C)C)c(N)c3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H47N5O7/c1-8-15-41(21-22-9-10-22)31(42)26-16-23-11-12-24(17-29(23)39-30(18-26)40-34(45)48-36(5,6)7)32(43)46-27-14-13-25(28(37)19-27)20-38-33(44)47-35(2,3)4/h11-14,16-17,19,22H,8-10,15,18,20-21,37H2,1-7H3,(H,38,44)(H,39,40,45)
InChIKeyMNDYOCDKUTVQSY-UHFFFAOYSA-N
XLogP6.50
TPSA161.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
CID 158284521
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
CID 138492297
tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate
CID 155198762
tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate
CID 142606454
1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate
CID 158667773
2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid
CID 158863223
tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate
CID 138492227
tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate
CID 158326108
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
CID 163509531
potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane
CID 160817947
4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
CID 163915771

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate?
The IUPAC name of [3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate (CID 138643815) is [3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate.
What is the SMILES notation for [3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate?
The canonical SMILES for [3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate is CCCN(CC1CC1)C(=O)C1=Cc2ccc(C(=O)Oc3ccc(CNC(=O)OC(C)(C)C)c(N)c3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate?
The InChIKey is MNDYOCDKUTVQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O7/c1-8-15-41(21-22-9-10-22)31(42)26-16-23-11-12-24(17-29(23)39-30(18-26)40-34(45)48-36(5,6)7)32(43)46-27-14-13-25(28(37)19-27)20-38-33(44)47-35(2,3)4/h11-14,16-17,19,22H,8-10,15,18,20-21,37H2,1-7H3,(H,38,44)(H,39,40,45).
What are the key properties of [3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate?
[3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate has a molecular weight of 661.80 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate is sourced from PubChem (CID 138643815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).