N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide

C37H44N6O2 — CID 67372941

IUPACN-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide
SMILESCCC(N=C(N)N)[C@@H]1N[C@H]([C@H](Cc2ccc3ccccc3c2)NC(C)=O)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C37H44N6O2/c1-3-32(42-37(38)39)35-36(45)43(24-31(28-13-6-4-7-14-28)29-15-8-5-9-16-29)21-20-33(41-35)34(40-25(2)44)23-26-18-19-27-12-10-11-17-30(27)22-26/h4-19,22,31-35,41H,3,20-21,23-24H2,1-2H3,(H,40,44)(H4,38,39,42)/t32?,33-,34-,35-/m0/s1
InChIKeyPWVWRKZBHCJIPY-RHINSWJKSA-N
MW604.80 g/mol
LogP4.33
Rot. Bonds11

About N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide

N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide (PubChem CID 67372941) has the molecular formula C37H44N6O2 and a molecular weight of 604.80 g/mol. Its IUPAC name is N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide
PubChem CID67372941
Molecular FormulaC37H44N6O2
Molecular Weight604.80 g/mol
Exact Mass604.35
IUPAC NameN-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide
SMILESCCC(N=C(N)N)[C@@H]1N[C@H]([C@H](Cc2ccc3ccccc3c2)NC(C)=O)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C37H44N6O2/c1-3-32(42-37(38)39)35-36(45)43(24-31(28-13-6-4-7-14-28)29-15-8-5-9-16-29)21-20-33(41-35)34(40-25(2)44)23-26-18-19-27-12-10-11-17-30(27)22-26/h4-19,22,31-35,41H,3,20-21,23-24H2,1-2H3,(H,40,44)(H4,38,39,42)/t32?,33-,34-,35-/m0/s1
InChIKeyPWVWRKZBHCJIPY-RHINSWJKSA-N
XLogP4.33
TPSA125.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.80
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide?
The IUPAC name of N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide (CID 67372941) is N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide is CCC(N=C(N)N)[C@@H]1N[C@H]([C@H](Cc2ccc3ccccc3c2)NC(C)=O)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide?
The InChIKey is PWVWRKZBHCJIPY-RHINSWJKSA-N. The full InChI is InChI=1S/C37H44N6O2/c1-3-32(42-37(38)39)35-36(45)43(24-31(28-13-6-4-7-14-28)29-15-8-5-9-16-29)21-20-33(41-35)34(40-25(2)44)23-26-18-19-27-12-10-11-17-30(27)22-26/h4-19,22,31-35,41H,3,20-21,23-24H2,1-2H3,(H,40,44)(H4,38,39,42)/t32?,33-,34-,35-/m0/s1.
What are the key properties of N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide?
N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide has a molecular weight of 604.80 g/mol, XLogP of 4.33, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide is sourced from PubChem (CID 67372941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).