N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide

C36H42N6O3 — CID 67370014

IUPACN-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide
SMILESCCC(N=C(N)N)[C@@H]1N[C@H](CNC(=O)c2ccc3cc(OC)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C36H42N6O3/c1-3-32(41-36(37)38)33-35(44)42(23-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)19-18-29(40-33)22-39-34(43)28-15-14-27-21-30(45-2)17-16-26(27)20-28/h4-17,20-21,29,31-33,40H,3,18-19,22-23H2,1-2H3,(H,39,43)(H4,37,38,41)/t29-,32?,33-/m0/s1
InChIKeyXNIRKEXRSASJTO-LNEYNTRISA-N
MW606.77 g/mol
LogP4.02
Rot. Bonds11

About N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide

N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide (PubChem CID 67370014) has the molecular formula C36H42N6O3 and a molecular weight of 606.77 g/mol. Its IUPAC name is N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide
PubChem CID67370014
Molecular FormulaC36H42N6O3
Molecular Weight606.77 g/mol
Exact Mass606.33
IUPAC NameN-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide
SMILESCCC(N=C(N)N)[C@@H]1N[C@H](CNC(=O)c2ccc3cc(OC)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C36H42N6O3/c1-3-32(41-36(37)38)33-35(44)42(23-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)19-18-29(40-33)22-39-34(43)28-15-14-27-21-30(45-2)17-16-26(27)20-28/h4-17,20-21,29,31-33,40H,3,18-19,22-23H2,1-2H3,(H,39,43)(H4,37,38,41)/t29-,32?,33-/m0/s1
InChIKeyXNIRKEXRSASJTO-LNEYNTRISA-N
XLogP4.02
TPSA135.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.77
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
CID 155526437
3-methoxy-N-(1-(naphthalen-2-ylmethyl)piperidin-4-yl)benzamide
CID 9799726
N-cyclohexyl-6-(1-isopropylpiperidin-4-yloxy)-2-naphthamide
CID 44578637
N-[3-(4-benzylpiperidin-1-yl)propyl]-6-methoxynaphthalene-2-carboxamide
CID 122188505
(2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pentyl]-2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanamido]hexanamide
CID 24971349
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 16260203
N-(1-benzylpyrrolidin-3-yl)-3-methoxynaphthalene-2-carboxamide
CID 17461770
(2S,4R)-4-Benzyl-1-[(S)-5-guanidino-2-(2-naphthalen-1-yl-acetylamino)-pentanoyl]-pyrrolidine-2-carboxylic acid 4-methoxy-benzylamide
CID 44401553
(R)-3-methoxy-N-(1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl)benzamide
CID 44417853
(R)-N-(5-guanidino-1-oxo-1-(4-(trifluoromethyl)benzylamino)pentan-2-yl)-6-methoxy-2-naphthamide
CID 44417988
N-(1-(3-methoxybenzyl)piperidin-4-yl)-1-naphthamide
CID 44431471
N-(1-(3-methoxybenzyl)piperidin-4-yl)-2-naphthamide
CID 44431486

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide (CID 67370014) is N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide is CCC(N=C(N)N)[C@@H]1N[C@H](CNC(=O)c2ccc3cc(OC)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide?
The InChIKey is XNIRKEXRSASJTO-LNEYNTRISA-N. The full InChI is InChI=1S/C36H42N6O3/c1-3-32(41-36(37)38)33-35(44)42(23-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)19-18-29(40-33)22-39-34(43)28-15-14-27-21-30(45-2)17-16-26(27)20-28/h4-17,20-21,29,31-33,40H,3,18-19,22-23H2,1-2H3,(H,39,43)(H4,37,38,41)/t29-,32?,33-/m0/s1.
What are the key properties of N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide?
N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide has a molecular weight of 606.77 g/mol, XLogP of 4.02, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 67370014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).