6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C33H42ClN5O3 — CID 67371089

IUPAC6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCNC(=O)NC(C)C)C1=O)c1ccccc1
InChIInChI=1S/C33H42ClN5O3/c1-4-23(24-8-6-5-7-9-24)21-39-17-15-29(38-30(32(39)41)14-16-35-33(42)37-22(2)3)20-36-31(40)27-11-10-26-19-28(34)13-12-25(26)18-27/h5-13,18-19,22-23,29-30,38H,4,14-17,20-21H2,1-3H3,(H,36,40)(H2,35,37,42)/t23?,29-,30-/m0/s1
InChIKeyYEFKIQMFPUSTSU-NLGZBZJOSA-N
MW592.18 g/mol
LogP5.07
Rot. Bonds11

About 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 67371089) has the molecular formula C33H42ClN5O3 and a molecular weight of 592.18 g/mol. Its IUPAC name is 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID67371089
Molecular FormulaC33H42ClN5O3
Molecular Weight592.18 g/mol
Exact Mass591.30
IUPAC Name6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCNC(=O)NC(C)C)C1=O)c1ccccc1
InChIInChI=1S/C33H42ClN5O3/c1-4-23(24-8-6-5-7-9-24)21-39-17-15-29(38-30(32(39)41)14-16-35-33(42)37-22(2)3)20-36-31(40)27-11-10-26-19-28(34)13-12-25(26)18-27/h5-13,18-19,22-23,29-30,38H,4,14-17,20-21H2,1-3H3,(H,36,40)(H2,35,37,42)/t23?,29-,30-/m0/s1
InChIKeyYEFKIQMFPUSTSU-NLGZBZJOSA-N
XLogP5.07
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.18
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 67371089) is 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCNC(=O)NC(C)C)C1=O)c1ccccc1.
What is the InChIKey of 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is YEFKIQMFPUSTSU-NLGZBZJOSA-N. The full InChI is InChI=1S/C33H42ClN5O3/c1-4-23(24-8-6-5-7-9-24)21-39-17-15-29(38-30(32(39)41)14-16-35-33(42)37-22(2)3)20-36-31(40)27-11-10-26-19-28(34)13-12-25(26)18-27/h5-13,18-19,22-23,29-30,38H,4,14-17,20-21H2,1-3H3,(H,36,40)(H2,35,37,42)/t23?,29-,30-/m0/s1.
What are the key properties of 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 592.18 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 67371089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).