N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C96H126N18O6 — CID 161218469

IUPACN-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC(CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCCN=C(N)N)C1=O)(c1ccccc1)c1ccccc1.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC23CC4CC(CC(C4)C2)C3)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC2CCCCC2)C1=O
InChIInChI=1S/C36H42N6O2.C32H44N6O2.C28H40N6O2/c1-36(29-13-4-2-5-14-29,30-15-6-3-7-16-30)25-42-22-20-31(41-32(34(42)44)17-10-21-39-35(37)38)24-40-33(43)28-19-18-26-11-8-9-12-27(26)23-28;33-31(34)35-10-3-6-28-30(40)38(20-32-16-21-12-22(17-32)14-23(13-21)18-32)11-9-27(37-28)19-36-29(39)26-8-7-24-4-1-2-5-25(24)15-26;29-28(30)31-15-6-11-25-27(36)34(19-20-7-2-1-3-8-20)16-14-24(33-25)18-32-26(35)23-13-12-21-9-4-5-10-22(21)17-23/h2-9,11-16,18-19,23,31-32,41H,10,17,20-22,24-25H2,1H3,(H,40,43)(H4,37,38,39);1-2,4-5,7-8,15,21-23,27-28,37H,3,6,9-14,16-20H2,(H,36,39)(H4,33,34,35);4-5,9-10,12-13,17,20,24-25,33H,1-3,6-8,11,14-16,18-19H2,(H,32,35)(H4,29,30,31)/t31-,32-;21?,22?,23?,27-,28-,32?;24-,25-/m000/s1
InChIKeyUXENNEKXEVBFQH-FWYLQBNYSA-N
MW1628.18 g/mol
LogP10.35
Rot. Bonds29

About N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 161218469) has the molecular formula C96H126N18O6 and a molecular weight of 1628.18 g/mol. Its IUPAC name is N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID161218469
Molecular FormulaC96H126N18O6
Molecular Weight1628.18 g/mol
Exact Mass1627.01
IUPAC NameN-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC(CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCCN=C(N)N)C1=O)(c1ccccc1)c1ccccc1.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC23CC4CC(CC(C4)C2)C3)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC2CCCCC2)C1=O
InChIInChI=1S/C36H42N6O2.C32H44N6O2.C28H40N6O2/c1-36(29-13-4-2-5-14-29,30-15-6-3-7-16-30)25-42-22-20-31(41-32(34(42)44)17-10-21-39-35(37)38)24-40-33(43)28-19-18-26-11-8-9-12-27(26)23-28;33-31(34)35-10-3-6-28-30(40)38(20-32-16-21-12-22(17-32)14-23(13-21)18-32)11-9-27(37-28)19-36-29(39)26-8-7-24-4-1-2-5-25(24)15-26;29-28(30)31-15-6-11-25-27(36)34(19-20-7-2-1-3-8-20)16-14-24(33-25)18-32-26(35)23-13-12-21-9-4-5-10-22(21)17-23/h2-9,11-16,18-19,23,31-32,41H,10,17,20-22,24-25H2,1H3,(H,40,43)(H4,37,38,39);1-2,4-5,7-8,15,21-23,27-28,37H,3,6,9-14,16-20H2,(H,36,39)(H4,33,34,35);4-5,9-10,12-13,17,20,24-25,33H,1-3,6-8,11,14-16,18-19H2,(H,32,35)(H4,29,30,31)/t31-,32-;21?,22?,23?,27-,28-,32?;24-,25-/m000/s1
InChIKeyUXENNEKXEVBFQH-FWYLQBNYSA-N
XLogP10.35
TPSA377.52 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001628.18
LogP ≤ 510.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide with MolForge

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Related Compounds

N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 163939398
N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 75230872
N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 77439350
N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054127
N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054119
N-[[(3S,5S)-1-benzyl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-[2,2-bis(4-fluorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 87524122
N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
CID 74951525
N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054169
N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide
CID 68788676
N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide
CID 157398999
N-[[(3S,5S)-1-[(2S)-2-(cyclobutanecarbonylamino)-2-phenylethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]benzamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-3,4-dimethylbenzamide
CID 160525525
(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-1-[2,2-bis(4-fluorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 160957381

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 161218469) is N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CC(CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCCN=C(N)N)C1=O)(c1ccccc1)c1ccccc1.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC23CC4CC(CC(C4)C2)C3)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC2CCCCC2)C1=O.
What is the InChIKey of N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is UXENNEKXEVBFQH-FWYLQBNYSA-N. The full InChI is InChI=1S/C36H42N6O2.C32H44N6O2.C28H40N6O2/c1-36(29-13-4-2-5-14-29,30-15-6-3-7-16-30)25-42-22-20-31(41-32(34(42)44)17-10-21-39-35(37)38)24-40-33(43)28-19-18-26-11-8-9-12-27(26)23-28;33-31(34)35-10-3-6-28-30(40)38(20-32-16-21-12-22(17-32)14-23(13-21)18-32)11-9-27(37-28)19-36-29(39)26-8-7-24-4-1-2-5-25(24)15-26;29-28(30)31-15-6-11-25-27(36)34(19-20-7-2-1-3-8-20)16-14-24(33-25)18-32-26(35)23-13-12-21-9-4-5-10-22(21)17-23/h2-9,11-16,18-19,23,31-32,41H,10,17,20-22,24-25H2,1H3,(H,40,43)(H4,37,38,39);1-2,4-5,7-8,15,21-23,27-28,37H,3,6,9-14,16-20H2,(H,36,39)(H4,33,34,35);4-5,9-10,12-13,17,20,24-25,33H,1-3,6-8,11,14-16,18-19H2,(H,32,35)(H4,29,30,31)/t31-,32-;21?,22?,23?,27-,28-,32?;24-,25-/m000/s1.
What are the key properties of N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 1628.18 g/mol, XLogP of 10.35, 29 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-1-(1-adamantylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylpropyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 161218469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).