N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C71H86N12O4 — CID 87523515

IUPACN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C2CCc3ccccc3C2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)Cc2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C36H42N6O2.C35H44N6O2/c37-36(38)39-20-9-16-33-35(44)42(25-32(28-11-3-1-4-12-28)29-13-5-2-6-14-29)21-19-31(41-33)24-40-34(43)23-26-17-18-27-10-7-8-15-30(27)22-26;36-35(37)38-20-9-16-32-34(43)41(24-31(26-11-3-1-4-12-26)27-13-5-2-6-14-27)21-19-30(40-32)23-39-33(42)29-18-17-25-10-7-8-15-28(25)22-29/h1-8,10-15,17-18,22,31-33,41H,9,16,19-21,23-25H2,(H,40,43)(H4,37,38,39);1-8,10-15,29-32,40H,9,16-24H2,(H,39,42)(H4,36,37,38)/t31-,33-;29?,30-,32-/m00/s1
InChIKeyXVYZATYRQFPMRC-OACOSYAWSA-N
MW1171.55 g/mol
LogP7.30
Rot. Bonds23

About N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 87523515) has the molecular formula C71H86N12O4 and a molecular weight of 1171.55 g/mol. Its IUPAC name is N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID87523515
Molecular FormulaC71H86N12O4
Molecular Weight1171.55 g/mol
Exact Mass1170.69
IUPAC NameN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C2CCc3ccccc3C2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)Cc2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C36H42N6O2.C35H44N6O2/c37-36(38)39-20-9-16-33-35(44)42(25-32(28-11-3-1-4-12-28)29-13-5-2-6-14-29)21-19-31(41-33)24-40-34(43)23-26-17-18-27-10-7-8-15-30(27)22-26;36-35(37)38-20-9-16-32-34(43)41(24-31(26-11-3-1-4-12-26)27-13-5-2-6-14-27)21-19-30(40-32)23-39-33(42)29-18-17-25-10-7-8-15-28(25)22-29/h1-8,10-15,17-18,22,31-33,41H,9,16,19-21,23-25H2,(H,40,43)(H4,37,38,39);1-8,10-15,29-32,40H,9,16-24H2,(H,39,42)(H4,36,37,38)/t31-,33-;29?,30-,32-/m00/s1
InChIKeyXVYZATYRQFPMRC-OACOSYAWSA-N
XLogP7.30
TPSA251.68 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.55
LogP ≤ 57.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 87523515) is N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C2CCc3ccccc3C2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)Cc2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is XVYZATYRQFPMRC-OACOSYAWSA-N. The full InChI is InChI=1S/C36H42N6O2.C35H44N6O2/c37-36(38)39-20-9-16-33-35(44)42(25-32(28-11-3-1-4-12-28)29-13-5-2-6-14-29)21-19-31(41-33)24-40-34(43)23-26-17-18-27-10-7-8-15-30(27)22-26;36-35(37)38-20-9-16-32-34(43)41(24-31(26-11-3-1-4-12-26)27-13-5-2-6-14-27)21-19-30(40-32)23-39-33(42)29-18-17-25-10-7-8-15-28(25)22-29/h1-8,10-15,17-18,22,31-33,41H,9,16,19-21,23-25H2,(H,40,43)(H4,37,38,39);1-8,10-15,29-32,40H,9,16-24H2,(H,39,42)(H4,36,37,38)/t31-,33-;29?,30-,32-/m00/s1.
What are the key properties of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 1171.55 g/mol, XLogP of 7.30, 23 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 87523515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).