3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide

C90H116Cl6N12O7 — CID 159294133

IUPAC3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
SMILESCC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(C)c2ccccc2)C1=O)c1ccccc1.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(CC)CC)C1=O)c1ccccc1.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCOCC2)C1=O)c1ccccc1
InChIInChI=1S/C32H38Cl2N4O2.C29H38Cl2N4O3.C29H40Cl2N4O2/c1-3-23(24-10-6-4-7-11-24)22-38-19-16-26(21-35-31(39)25-14-15-28(33)29(34)20-25)36-30(32(38)40)17-18-37(2)27-12-8-5-9-13-27;1-2-21(22-6-4-3-5-7-22)20-35-13-10-24(19-32-28(36)23-8-9-25(30)26(31)18-23)33-27(29(35)37)11-12-34-14-16-38-17-15-34;1-4-21(22-10-8-7-9-11-22)20-35-17-14-24(33-27(29(35)37)15-16-34(5-2)6-3)19-32-28(36)23-12-13-25(30)26(31)18-23/h4-15,20,23,26,30,36H,3,16-19,21-22H2,1-2H3,(H,35,39);3-9,18,21,24,27,33H,2,10-17,19-20H2,1H3,(H,32,36);7-13,18,21,24,27,33H,4-6,14-17,19-20H2,1-3H3,(H,32,36)/t23-,26+,30+;2*21-,24+,27+/m111/s1
InChIKeyLAMQBYUWCSWDHF-UYKUTEEHSA-N
MW1690.71 g/mol
LogP15.41
Rot. Bonds33

About 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide

3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 159294133) has the molecular formula C90H116Cl6N12O7 and a molecular weight of 1690.71 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID159294133
Molecular FormulaC90H116Cl6N12O7
Molecular Weight1690.71 g/mol
Exact Mass1686.72
IUPAC Name3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
SMILESCC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(C)c2ccccc2)C1=O)c1ccccc1.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(CC)CC)C1=O)c1ccccc1.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCOCC2)C1=O)c1ccccc1
InChIInChI=1S/C32H38Cl2N4O2.C29H38Cl2N4O3.C29H40Cl2N4O2/c1-3-23(24-10-6-4-7-11-24)22-38-19-16-26(21-35-31(39)25-14-15-28(33)29(34)20-25)36-30(32(38)40)17-18-37(2)27-12-8-5-9-13-27;1-2-21(22-6-4-3-5-7-22)20-35-13-10-24(19-32-28(36)23-8-9-25(30)26(31)18-23)33-27(29(35)37)11-12-34-14-16-38-17-15-34;1-4-21(22-10-8-7-9-11-22)20-35-17-14-24(33-27(29(35)37)15-16-34(5-2)6-3)19-32-28(36)23-12-13-25(30)26(31)18-23/h4-15,20,23,26,30,36H,3,16-19,21-22H2,1-2H3,(H,35,39);3-9,18,21,24,27,33H,2,10-17,19-20H2,1H3,(H,32,36);7-13,18,21,24,27,33H,4-6,14-17,19-20H2,1-3H3,(H,32,36)/t23-,26+,30+;2*21-,24+,27+/m111/s1
InChIKeyLAMQBYUWCSWDHF-UYKUTEEHSA-N
XLogP15.41
TPSA203.27 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001690.71
LogP ≤ 515.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-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 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide (CID 159294133) is 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide is CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(C)c2ccccc2)C1=O)c1ccccc1.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(CC)CC)C1=O)c1ccccc1.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCOCC2)C1=O)c1ccccc1.
What is the InChIKey of 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is LAMQBYUWCSWDHF-UYKUTEEHSA-N. The full InChI is InChI=1S/C32H38Cl2N4O2.C29H38Cl2N4O3.C29H40Cl2N4O2/c1-3-23(24-10-6-4-7-11-24)22-38-19-16-26(21-35-31(39)25-14-15-28(33)29(34)20-25)36-30(32(38)40)17-18-37(2)27-12-8-5-9-13-27;1-2-21(22-6-4-3-5-7-22)20-35-13-10-24(19-32-28(36)23-8-9-25(30)26(31)18-23)33-27(29(35)37)11-12-34-14-16-38-17-15-34;1-4-21(22-10-8-7-9-11-22)20-35-17-14-24(33-27(29(35)37)15-16-34(5-2)6-3)19-32-28(36)23-12-13-25(30)26(31)18-23/h4-15,20,23,26,30,36H,3,16-19,21-22H2,1-2H3,(H,35,39);3-9,18,21,24,27,33H,2,10-17,19-20H2,1H3,(H,32,36);7-13,18,21,24,27,33H,4-6,14-17,19-20H2,1-3H3,(H,32,36)/t23-,26+,30+;2*21-,24+,27+/m111/s1.
What are the key properties of 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 1690.71 g/mol, XLogP of 15.41, 33 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide;3,4-dichloro-N-[[(3S,5S)-3-(2-morpholin-4-ylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 159294133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).