N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C71H82ClN9O5 — CID 87524523

IUPACN-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1.O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CNC(=O)c2ccccn2)N1
InChIInChI=1S/C36H36ClN5O3.C35H46N4O2/c37-29-17-14-26(15-18-29)16-19-34(43)39-23-30-20-22-42(25-31(27-9-3-1-4-10-27)28-11-5-2-6-12-28)36(45)33(41-30)24-40-35(44)32-13-7-8-21-38-32;1-26(2)32(28-12-5-3-6-13-28)25-39-22-17-31(37-33(35(39)41)18-21-38-19-9-4-10-20-38)24-36-34(40)30-16-15-27-11-7-8-14-29(27)23-30/h1-19,21,30-31,33,41H,20,22-25H2,(H,39,43)(H,40,44);3,5-8,11-16,23,26,31-33,37H,4,9-10,17-22,24-25H2,1-2H3,(H,36,40)/b19-16+;/t30-,33-;31-,32+,33-/m00/s1
InChIKeyULBNARMNYWOTQG-ZUWAPBOFSA-N
MW1176.95 g/mol
LogP10.13
Rot. Bonds21

About N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 87524523) has the molecular formula C71H82ClN9O5 and a molecular weight of 1176.95 g/mol. Its IUPAC name is N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID87524523
Molecular FormulaC71H82ClN9O5
Molecular Weight1176.95 g/mol
Exact Mass1175.61
IUPAC NameN-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1.O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CNC(=O)c2ccccn2)N1
InChIInChI=1S/C36H36ClN5O3.C35H46N4O2/c37-29-17-14-26(15-18-29)16-19-34(43)39-23-30-20-22-42(25-31(27-9-3-1-4-10-27)28-11-5-2-6-12-28)36(45)33(41-30)24-40-35(44)32-13-7-8-21-38-32;1-26(2)32(28-12-5-3-6-13-28)25-39-22-17-31(37-33(35(39)41)18-21-38-19-9-4-10-20-38)24-36-34(40)30-16-15-27-11-7-8-14-29(27)23-30/h1-19,21,30-31,33,41H,20,22-25H2,(H,39,43)(H,40,44);3,5-8,11-16,23,26,31-33,37H,4,9-10,17-22,24-25H2,1-2H3,(H,36,40)/b19-16+;/t30-,33-;31-,32+,33-/m00/s1
InChIKeyULBNARMNYWOTQG-ZUWAPBOFSA-N
XLogP10.13
TPSA168.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.95
LogP ≤ 510.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-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-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 87524523) is N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CC(C)[C@@H](CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1.O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CNC(=O)c2ccccn2)N1.
What is the InChIKey of N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is ULBNARMNYWOTQG-ZUWAPBOFSA-N. The full InChI is InChI=1S/C36H36ClN5O3.C35H46N4O2/c37-29-17-14-26(15-18-29)16-19-34(43)39-23-30-20-22-42(25-31(27-9-3-1-4-10-27)28-11-5-2-6-12-28)36(45)33(41-30)24-40-35(44)32-13-7-8-21-38-32;1-26(2)32(28-12-5-3-6-13-28)25-39-22-17-31(37-33(35(39)41)18-21-38-19-9-4-10-20-38)24-36-34(40)30-16-15-27-11-7-8-14-29(27)23-30/h1-19,21,30-31,33,41H,20,22-25H2,(H,39,43)(H,40,44);3,5-8,11-16,23,26,31-33,37H,4,9-10,17-22,24-25H2,1-2H3,(H,36,40)/b19-16+;/t30-,33-;31-,32+,33-/m00/s1.
What are the key properties of N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 1176.95 g/mol, XLogP of 10.13, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]pyridine-2-carboxamide;N-[[(3S,5S)-1-[(2R)-3-methyl-2-phenylbutyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 87524523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).