N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide

C31H38ClN3O2 — CID 127054312

IUPACN-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
SMILESCCC(C)[C@H]1N[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(C[C@@H](CC)c2ccccc2)C1=O
InChIInChI=1S/C31H38ClN3O2/c1-4-21(3)29-31(37)35(20-22(5-2)23-9-7-6-8-10-23)16-15-28(34-29)19-33-30(36)26-12-11-25-18-27(32)14-13-24(25)17-26/h6-14,17-18,21-22,28-29,34H,4-5,15-16,19-20H2,1-3H3,(H,33,36)/t21?,22-,28-,29-/m1/s1
InChIKeyKMCLZSGGOQZBRJ-WLVZMIDNSA-N
MW520.12 g/mol
LogP6.02
Rot. Bonds9

About N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide

N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (PubChem CID 127054312) has the molecular formula C31H38ClN3O2 and a molecular weight of 520.12 g/mol. Its IUPAC name is N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
PubChem CID127054312
Molecular FormulaC31H38ClN3O2
Molecular Weight520.12 g/mol
Exact Mass519.27
IUPAC NameN-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
SMILESCCC(C)[C@H]1N[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(C[C@@H](CC)c2ccccc2)C1=O
InChIInChI=1S/C31H38ClN3O2/c1-4-21(3)29-31(37)35(20-22(5-2)23-9-7-6-8-10-23)16-15-28(34-29)19-33-30(36)26-12-11-25-18-27(32)14-13-24(25)17-26/h6-14,17-18,21-22,28-29,34H,4-5,15-16,19-20H2,1-3H3,(H,33,36)/t21?,22-,28-,29-/m1/s1
InChIKeyKMCLZSGGOQZBRJ-WLVZMIDNSA-N
XLogP6.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The IUPAC name of N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (CID 127054312) is N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The canonical SMILES for N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is CCC(C)[C@H]1N[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(C[C@@H](CC)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The InChIKey is KMCLZSGGOQZBRJ-WLVZMIDNSA-N. The full InChI is InChI=1S/C31H38ClN3O2/c1-4-21(3)29-31(37)35(20-22(5-2)23-9-7-6-8-10-23)16-15-28(34-29)19-33-30(36)26-12-11-25-18-27(32)14-13-24(25)17-26/h6-14,17-18,21-22,28-29,34H,4-5,15-16,19-20H2,1-3H3,(H,33,36)/t21?,22-,28-,29-/m1/s1.
What are the key properties of N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide has a molecular weight of 520.12 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is sourced from PubChem (CID 127054312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).