tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate

C29H38N6O4 — CID 138492297

IUPACtert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CN)c3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H38N6O4/c1-6-10-35(11-7-2)27(37)22-13-20-8-9-21(26(36)32-23-12-19(16-30)17-31-18-23)14-24(20)33-25(15-22)34-28(38)39-29(3,4)5/h8-9,12-14,17-18H,6-7,10-11,15-16,30H2,1-5H3,(H,32,36)(H,33,34,38)
InChIKeyZVIKBKAPNMHAPN-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.78
Rot. Bonds8

About tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate

tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate (PubChem CID 138492297) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
PubChem CID138492297
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Nametert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CN)c3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H38N6O4/c1-6-10-35(11-7-2)27(37)22-13-20-8-9-21(26(36)32-23-12-19(16-30)17-31-18-23)14-24(20)33-25(15-22)34-28(38)39-29(3,4)5/h8-9,12-14,17-18H,6-7,10-11,15-16,30H2,1-5H3,(H,32,36)(H,33,34,38)
InChIKeyZVIKBKAPNMHAPN-UHFFFAOYSA-N
XLogP4.78
TPSA139.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate with MolForge

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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
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate
CID 155198762
2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510255
2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492310
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
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
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430831
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-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate (CID 138492297) is tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CN)c3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate?
The InChIKey is ZVIKBKAPNMHAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-6-10-35(11-7-2)27(37)22-13-20-8-9-21(26(36)32-23-12-19(16-30)17-31-18-23)14-24(20)33-25(15-22)34-28(38)39-29(3,4)5/h8-9,12-14,17-18H,6-7,10-11,15-16,30H2,1-5H3,(H,32,36)(H,33,34,38).
What are the key properties of tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate?
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate is sourced from PubChem (CID 138492297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).