benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate

C32H36N6O4 — CID 122510354

IUPACbenzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)OCc4ccccc4)c3)cc2N=C(N)C1
InChIInChI=1S/C32H36N6O4/c1-3-12-38(13-4-2)31(40)26-15-24-10-11-25(16-28(24)37-29(33)17-26)30(39)36-27-14-23(18-34-20-27)19-35-32(41)42-21-22-8-6-5-7-9-22/h5-11,14-16,18,20H,3-4,12-13,17,19,21H2,1-2H3,(H2,33,37)(H,35,41)(H,36,39)
InChIKeyCELWEZYWRRZMPA-UHFFFAOYSA-N
MW568.68 g/mol
LogP5.18
Rot. Bonds11

About benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate

benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate (PubChem CID 122510354) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate
PubChem CID122510354
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Namebenzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)OCc4ccccc4)c3)cc2N=C(N)C1
InChIInChI=1S/C32H36N6O4/c1-3-12-38(13-4-2)31(40)26-15-24-10-11-25(16-28(24)37-29(33)17-26)30(39)36-27-14-23(18-34-20-27)19-35-32(41)42-21-22-8-6-5-7-9-22/h5-11,14-16,18,20H,3-4,12-13,17,19,21H2,1-2H3,(H2,33,37)(H,35,41)(H,36,39)
InChIKeyCELWEZYWRRZMPA-UHFFFAOYSA-N
XLogP5.18
TPSA139.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate?
The IUPAC name of benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate (CID 122510354) is benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)OCc4ccccc4)c3)cc2N=C(N)C1.
What is the InChIKey of benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate?
The InChIKey is CELWEZYWRRZMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-3-12-38(13-4-2)31(40)26-15-24-10-11-25(16-28(24)37-29(33)17-26)30(39)36-27-14-23(18-34-20-27)19-35-32(41)42-21-22-8-6-5-7-9-22/h5-11,14-16,18,20H,3-4,12-13,17,19,21H2,1-2H3,(H2,33,37)(H,35,41)(H,36,39).
What are the key properties of benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate?
benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 122510354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).