benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate

C36H41N5O5 — CID 159457447

IUPACbenzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCC(=O)CNC(=O)OCc4ccccc4)c3)cc2N=C(N)C1
InChIInChI=1S/C36H41N5O5/c1-3-17-41(18-4-2)35(44)29-20-27-14-15-28(21-32(27)40-33(37)22-29)34(43)39-30-12-8-11-25(19-30)13-16-31(42)23-38-36(45)46-24-26-9-6-5-7-10-26/h5-12,14-15,19-21H,3-4,13,16-18,22-24H2,1-2H3,(H2,37,40)(H,38,45)(H,39,43)
InChIKeySDFIRRLXQYQCIT-UHFFFAOYSA-N
MW623.75 g/mol
LogP5.79
Rot. Bonds14

About benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate

benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate (PubChem CID 159457447) has the molecular formula C36H41N5O5 and a molecular weight of 623.75 g/mol. Its IUPAC name is benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate
PubChem CID159457447
Molecular FormulaC36H41N5O5
Molecular Weight623.75 g/mol
Exact Mass623.31
IUPAC Namebenzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCC(=O)CNC(=O)OCc4ccccc4)c3)cc2N=C(N)C1
InChIInChI=1S/C36H41N5O5/c1-3-17-41(18-4-2)35(44)29-20-27-14-15-28(21-32(27)40-33(37)22-29)34(43)39-30-12-8-11-25(19-30)13-16-31(42)23-38-36(45)46-24-26-9-6-5-7-10-26/h5-12,14-15,19-21H,3-4,13,16-18,22-24H2,1-2H3,(H2,37,40)(H,38,45)(H,39,43)
InChIKeySDFIRRLXQYQCIT-UHFFFAOYSA-N
XLogP5.79
TPSA143.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510255
benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138475760
benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
CID 147360504
2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510334
(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid
CID 139570148
[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
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate (CID 159457447) is benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCC(=O)CNC(=O)OCc4ccccc4)c3)cc2N=C(N)C1.
What is the InChIKey of benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate?
The InChIKey is SDFIRRLXQYQCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5/c1-3-17-41(18-4-2)35(44)29-20-27-14-15-28(21-32(27)40-33(37)22-29)34(43)39-30-12-8-11-25(19-30)13-16-31(42)23-38-36(45)46-24-26-9-6-5-7-10-26/h5-12,14-15,19-21H,3-4,13,16-18,22-24H2,1-2H3,(H2,37,40)(H,38,45)(H,39,43).
What are the key properties of benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate?
benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate has a molecular weight of 623.75 g/mol, XLogP of 5.79, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate is sourced from PubChem (CID 159457447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).