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

C63H72F2N12O4 — CID 87524122

IUPACN-[[(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
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccc(F)cc2)c2ccc(F)cc2)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C35H38F2N6O2.C28H34N6O2/c36-28-13-9-24(10-14-28)31(25-11-15-29(37)16-12-25)22-43-19-17-30(42-32(34(43)45)6-3-18-40-35(38)39)21-41-33(44)27-8-7-23-4-1-2-5-26(23)20-27;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/h1-2,4-5,7-16,20,30-32,42H,3,6,17-19,21-22H2,(H,41,44)(H4,38,39,40);1-5,7-10,12-13,17,24-25,33H,6,11,14-16,18-19H2,(H,32,35)(H4,29,30,31)/t30-,32-;24-,25-/m00/s1
InChIKeyGFWNRKVMEMMNLB-IXCHEPGGSA-N
MW1099.35 g/mol
LogP6.68
Rot. Bonds20

About 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

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 (PubChem CID 87524122) has the molecular formula C63H72F2N12O4 and a molecular weight of 1099.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID87524122
Molecular FormulaC63H72F2N12O4
Molecular Weight1099.35 g/mol
Exact Mass1098.58
IUPAC NameN-[[(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
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccc(F)cc2)c2ccc(F)cc2)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C35H38F2N6O2.C28H34N6O2/c36-28-13-9-24(10-14-28)31(25-11-15-29(37)16-12-25)22-43-19-17-30(42-32(34(43)45)6-3-18-40-35(38)39)21-41-33(44)27-8-7-23-4-1-2-5-26(23)20-27;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/h1-2,4-5,7-16,20,30-32,42H,3,6,17-19,21-22H2,(H,41,44)(H4,38,39,40);1-5,7-10,12-13,17,24-25,33H,6,11,14-16,18-19H2,(H,32,35)(H4,29,30,31)/t30-,32-;24-,25-/m00/s1
InChIKeyGFWNRKVMEMMNLB-IXCHEPGGSA-N
XLogP6.68
TPSA251.68 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.35
LogP ≤ 56.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccc(F)cc2)c2ccc(F)cc2)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-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?
The InChIKey is GFWNRKVMEMMNLB-IXCHEPGGSA-N. The full InChI is InChI=1S/C35H38F2N6O2.C28H34N6O2/c36-28-13-9-24(10-14-28)31(25-11-15-29(37)16-12-25)22-43-19-17-30(42-32(34(43)45)6-3-18-40-35(38)39)21-41-33(44)27-8-7-23-4-1-2-5-26(23)20-27;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/h1-2,4-5,7-16,20,30-32,42H,3,6,17-19,21-22H2,(H,41,44)(H4,38,39,40);1-5,7-10,12-13,17,24-25,33H,6,11,14-16,18-19H2,(H,32,35)(H4,29,30,31)/t30-,32-;24-,25-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1099.35 g/mol, XLogP of 6.68, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87524122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).