N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C63H78Cl2N6O4 — CID 87548685

IUPACN-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCC(C)C)C1=O)c1ccccc1.CCCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(CC(CC)c2ccccc2)C1=O
InChIInChI=1S/C32H40ClN3O2.C31H38ClN3O2/c1-4-23(24-8-6-5-7-9-24)21-36-17-16-29(35-30(32(36)38)15-10-22(2)3)20-34-31(37)27-12-11-26-19-28(33)14-13-25(26)18-27;1-3-5-11-29-31(37)35(21-22(4-2)23-9-7-6-8-10-23)17-16-28(34-29)20-33-30(36)26-13-12-25-19-27(32)15-14-24(25)18-26/h5-9,11-14,18-19,22-23,29-30,35H,4,10,15-17,20-21H2,1-3H3,(H,34,37);6-10,12-15,18-19,22,28-29,34H,3-5,11,16-17,20-21H2,1-2H3,(H,33,36)/t23?,29-,30-;22?,28-,29-/m00/s1
InChIKeyHPSYEWMTQRDDHE-OMSRRMBDSA-N
MW1054.26 g/mol
LogP12.58
Rot. Bonds20

About N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 87548685) has the molecular formula C63H78Cl2N6O4 and a molecular weight of 1054.26 g/mol. Its IUPAC name is N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID87548685
Molecular FormulaC63H78Cl2N6O4
Molecular Weight1054.26 g/mol
Exact Mass1052.55
IUPAC NameN-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCC(C)C)C1=O)c1ccccc1.CCCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(CC(CC)c2ccccc2)C1=O
InChIInChI=1S/C32H40ClN3O2.C31H38ClN3O2/c1-4-23(24-8-6-5-7-9-24)21-36-17-16-29(35-30(32(36)38)15-10-22(2)3)20-34-31(37)27-12-11-26-19-28(33)14-13-25(26)18-27;1-3-5-11-29-31(37)35(21-22(4-2)23-9-7-6-8-10-23)17-16-28(34-29)20-33-30(36)26-13-12-25-19-27(32)15-14-24(25)18-26/h5-9,11-14,18-19,22-23,29-30,35H,4,10,15-17,20-21H2,1-3H3,(H,34,37);6-10,12-15,18-19,22,28-29,34H,3-5,11,16-17,20-21H2,1-2H3,(H,33,36)/t23?,29-,30-;22?,28-,29-/m00/s1
InChIKeyHPSYEWMTQRDDHE-OMSRRMBDSA-N
XLogP12.58
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.26
LogP ≤ 512.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 87548685) is N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCC(C)C)C1=O)c1ccccc1.CCCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(CC(CC)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is HPSYEWMTQRDDHE-OMSRRMBDSA-N. The full InChI is InChI=1S/C32H40ClN3O2.C31H38ClN3O2/c1-4-23(24-8-6-5-7-9-24)21-36-17-16-29(35-30(32(36)38)15-10-22(2)3)20-34-31(37)27-12-11-26-19-28(33)14-13-25(26)18-27;1-3-5-11-29-31(37)35(21-22(4-2)23-9-7-6-8-10-23)17-16-28(34-29)20-33-30(36)26-13-12-25-19-27(32)15-14-24(25)18-26/h5-9,11-14,18-19,22-23,29-30,35H,4,10,15-17,20-21H2,1-3H3,(H,34,37);6-10,12-15,18-19,22,28-29,34H,3-5,11,16-17,20-21H2,1-2H3,(H,33,36)/t23?,29-,30-;22?,28-,29-/m00/s1.
What are the key properties of N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 1054.26 g/mol, XLogP of 12.58, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 87548685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).