N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide

C33H40N6O3 — CID 90999877

IUPACN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2cccc(O)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C33H40N6O3/c34-33(35)36-19-8-15-30-32(42)39(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)20-18-27(38-30)22-37-31(41)17-16-24-9-7-14-28(40)21-24/h1-7,9-14,16-17,21,27,29-30,38,40H,8,15,18-20,22-23H2,(H,37,41)(H4,34,35,36)/t27-,30-/m0/s1
InChIKeyJFQYHESUCPNECS-FIBWVYCGSA-N
MW568.72 g/mol
LogP2.97
Rot. Bonds12

About N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide

N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 90999877) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 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]-3-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide
PubChem CID90999877
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC NameN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2cccc(O)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C33H40N6O3/c34-33(35)36-19-8-15-30-32(42)39(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)20-18-27(38-30)22-37-31(41)17-16-24-9-7-14-28(40)21-24/h1-7,9-14,16-17,21,27,29-30,38,40H,8,15,18-20,22-23H2,(H,37,41)(H4,34,35,36)/t27-,30-/m0/s1
InChIKeyJFQYHESUCPNECS-FIBWVYCGSA-N
XLogP2.97
TPSA146.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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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]-3-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide (CID 90999877) is N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide.
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]-3-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide is NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2cccc(O)c2)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]-3-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is JFQYHESUCPNECS-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H40N6O3/c34-33(35)36-19-8-15-30-32(42)39(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)20-18-27(38-30)22-37-31(41)17-16-24-9-7-14-28(40)21-24/h1-7,9-14,16-17,21,27,29-30,38,40H,8,15,18-20,22-23H2,(H,37,41)(H4,34,35,36)/t27-,30-/m0/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]-3-(3-hydroxyphenyl)prop-2-enamide?
N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 568.72 g/mol, XLogP of 2.97, 12 rotatable bonds, 5 hydrogen bond donors, and 5 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]-3-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 90999877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).