6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide

C101H131Cl4N11O6 — CID 161104385

IUPAC6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
SMILESCC[C@H](CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(C2CCCCC2)C1=O)c1ccccc1.CC[C@H](CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(C2CCN(CCC(C)C)CC2)C1=O)c1ccccc1.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCC(C)CC2)C1=O)c1ccccc1
InChIInChI=1S/C37H49ClN4O2.C33H40ClN3O2.C31H42Cl2N4O2/c1-4-27(28-8-6-5-7-9-28)25-42-21-17-34(24-39-36(43)32-11-10-31-23-33(38)13-12-30(31)22-32)40-35(37(42)44)29-15-19-41(20-16-29)18-14-26(2)3;1-2-23(24-9-5-3-6-10-24)22-37-18-17-30(36-31(33(37)39)25-11-7-4-8-12-25)21-35-32(38)28-14-13-27-20-29(34)16-15-26(27)19-28;1-3-23(24-7-5-4-6-8-24)21-37-18-13-26(20-34-30(38)25-9-10-27(32)28(33)19-25)35-29(31(37)39)14-17-36-15-11-22(2)12-16-36/h5-13,22-23,26-27,29,34-35,40H,4,14-21,24-25H2,1-3H3,(H,39,43);3,5-6,9-10,13-16,19-20,23,25,30-31,36H,2,4,7-8,11-12,17-18,21-22H2,1H3,(H,35,38);4-10,19,22-23,26,29,35H,3,11-18,20-21H2,1-2H3,(H,34,38)/t27-,34?,35?;23-,30?,31?;23-,26+,29+/m111/s1
InChIKeyUIVVBVZHBDTIGE-ZJONLGLUSA-N
MW1737.04 g/mol
LogP18.89
Rot. Bonds29

About 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide

6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 161104385) has the molecular formula C101H131Cl4N11O6 and a molecular weight of 1737.04 g/mol. Its IUPAC name is 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID161104385
Molecular FormulaC101H131Cl4N11O6
Molecular Weight1737.04 g/mol
Exact Mass1733.90
IUPAC Name6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
SMILESCC[C@H](CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(C2CCCCC2)C1=O)c1ccccc1.CC[C@H](CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(C2CCN(CCC(C)C)CC2)C1=O)c1ccccc1.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCC(C)CC2)C1=O)c1ccccc1
InChIInChI=1S/C37H49ClN4O2.C33H40ClN3O2.C31H42Cl2N4O2/c1-4-27(28-8-6-5-7-9-28)25-42-21-17-34(24-39-36(43)32-11-10-31-23-33(38)13-12-30(31)22-32)40-35(37(42)44)29-15-19-41(20-16-29)18-14-26(2)3;1-2-23(24-9-5-3-6-10-24)22-37-18-17-30(36-31(33(37)39)25-11-7-4-8-12-25)21-35-32(38)28-14-13-27-20-29(34)16-15-26(27)19-28;1-3-23(24-7-5-4-6-8-24)21-37-18-13-26(20-34-30(38)25-9-10-27(32)28(33)19-25)35-29(31(37)39)14-17-36-15-11-22(2)12-16-36/h5-13,22-23,26-27,29,34-35,40H,4,14-21,24-25H2,1-3H3,(H,39,43);3,5-6,9-10,13-16,19-20,23,25,30-31,36H,2,4,7-8,11-12,17-18,21-22H2,1H3,(H,35,38);4-10,19,22-23,26,29,35H,3,11-18,20-21H2,1-2H3,(H,34,38)/t27-,34?,35?;23-,30?,31?;23-,26+,29+/m111/s1
InChIKeyUIVVBVZHBDTIGE-ZJONLGLUSA-N
XLogP18.89
TPSA190.80 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001737.04
LogP ≤ 518.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The IUPAC name of 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide (CID 161104385) is 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide.
What is the SMILES notation for 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The canonical SMILES for 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide is CC[C@H](CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(C2CCCCC2)C1=O)c1ccccc1.CC[C@H](CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(C2CCN(CCC(C)C)CC2)C1=O)c1ccccc1.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCC(C)CC2)C1=O)c1ccccc1.
What is the InChIKey of 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is UIVVBVZHBDTIGE-ZJONLGLUSA-N. The full InChI is InChI=1S/C37H49ClN4O2.C33H40ClN3O2.C31H42Cl2N4O2/c1-4-27(28-8-6-5-7-9-28)25-42-21-17-34(24-39-36(43)32-11-10-31-23-33(38)13-12-30(31)22-32)40-35(37(42)44)29-15-19-41(20-16-29)18-14-26(2)3;1-2-23(24-9-5-3-6-10-24)22-37-18-17-30(36-31(33(37)39)25-11-7-4-8-12-25)21-35-32(38)28-14-13-27-20-29(34)16-15-26(27)19-28;1-3-23(24-7-5-4-6-8-24)21-37-18-13-26(20-34-30(38)25-9-10-27(32)28(33)19-25)35-29(31(37)39)14-17-36-15-11-22(2)12-16-36/h5-13,22-23,26-27,29,34-35,40H,4,14-21,24-25H2,1-3H3,(H,39,43);3,5-6,9-10,13-16,19-20,23,25,30-31,36H,2,4,7-8,11-12,17-18,21-22H2,1H3,(H,35,38);4-10,19,22-23,26,29,35H,3,11-18,20-21H2,1-2H3,(H,34,38)/t27-,34?,35?;23-,30?,31?;23-,26+,29+/m111/s1.
What are the key properties of 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 1737.04 g/mol, XLogP of 18.89, 29 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[3-cyclohexyl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 161104385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).