N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide

C70H78Br2N8O4 — CID 87524227

IUPACN-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide
SMILESCN(C[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCN)N1)C(=O)c1ccc2cc(Br)ccc2c1.CN1[C@H](CNC(=O)c2ccc3cc(Br)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H]1CCCN
InChIInChI=1S/2C35H39BrN4O2/c1-39(34(41)29-15-14-28-22-30(36)17-16-27(28)21-29)23-31-18-20-40(35(42)33(38-31)13-8-19-37)24-32(25-9-4-2-5-10-25)26-11-6-3-7-12-26;1-39-31(23-38-34(41)29-15-14-28-22-30(36)17-16-27(28)21-29)18-20-40(35(42)33(39)13-8-19-37)24-32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,21-22,31-33,38H,8,13,18-20,23-24,37H2,1H3;2-7,9-12,14-17,21-22,31-33H,8,13,18-20,23-24,37H2,1H3,(H,38,41)/t2*31-,33-/m00/s1
InChIKeyQDAZGBVIAIDWEH-KUBRIINQSA-N
MW1255.25 g/mol
LogP11.61
Rot. Bonds20

About N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide

N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide (PubChem CID 87524227) has the molecular formula C70H78Br2N8O4 and a molecular weight of 1255.25 g/mol. Its IUPAC name is N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide
PubChem CID87524227
Molecular FormulaC70H78Br2N8O4
Molecular Weight1255.25 g/mol
Exact Mass1252.45
IUPAC NameN-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide
SMILESCN(C[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCN)N1)C(=O)c1ccc2cc(Br)ccc2c1.CN1[C@H](CNC(=O)c2ccc3cc(Br)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H]1CCCN
InChIInChI=1S/2C35H39BrN4O2/c1-39(34(41)29-15-14-28-22-30(36)17-16-27(28)21-29)23-31-18-20-40(35(42)33(38-31)13-8-19-37)24-32(25-9-4-2-5-10-25)26-11-6-3-7-12-26;1-39-31(23-38-34(41)29-15-14-28-22-30(36)17-16-27(28)21-29)18-20-40(35(42)33(39)13-8-19-37)24-32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,21-22,31-33,38H,8,13,18-20,23-24,37H2,1H3;2-7,9-12,14-17,21-22,31-33H,8,13,18-20,23-24,37H2,1H3,(H,38,41)/t2*31-,33-/m00/s1
InChIKeyQDAZGBVIAIDWEH-KUBRIINQSA-N
XLogP11.61
TPSA157.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.25
LogP ≤ 511.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide?
The IUPAC name of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide (CID 87524227) is N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide?
The canonical SMILES for N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide is CN(C[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCN)N1)C(=O)c1ccc2cc(Br)ccc2c1.CN1[C@H](CNC(=O)c2ccc3cc(Br)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H]1CCCN.
What is the InChIKey of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide?
The InChIKey is QDAZGBVIAIDWEH-KUBRIINQSA-N. The full InChI is InChI=1S/2C35H39BrN4O2/c1-39(34(41)29-15-14-28-22-30(36)17-16-27(28)21-29)23-31-18-20-40(35(42)33(38-31)13-8-19-37)24-32(25-9-4-2-5-10-25)26-11-6-3-7-12-26;1-39-31(23-38-34(41)29-15-14-28-22-30(36)17-16-27(28)21-29)18-20-40(35(42)33(39)13-8-19-37)24-32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,21-22,31-33,38H,8,13,18-20,23-24,37H2,1H3;2-7,9-12,14-17,21-22,31-33H,8,13,18-20,23-24,37H2,1H3,(H,38,41)/t2*31-,33-/m00/s1.
What are the key properties of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide?
N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide has a molecular weight of 1255.25 g/mol, XLogP of 11.61, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromo-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 87524227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).