N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C66H72N12O4 — CID 87524694

IUPACN-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCCC(N=C(N)N)[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC2c3ccccc3-c3ccccc32)C1=O.CCC(N=C(N)N)[C@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(c2ccc3ccccc3c2)C1=O
InChIInChI=1S/C35H38N6O2.C31H34N6O2/c1-2-31(40-35(36)37)32-34(43)41(21-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30)18-17-25(39-32)20-38-33(42)24-16-15-22-9-3-4-10-23(22)19-24;1-2-27(36-31(32)33)28-30(39)37(26-14-13-21-8-4-6-10-23(21)18-26)16-15-25(35-28)19-34-29(38)24-12-11-20-7-3-5-9-22(20)17-24/h3-16,19,25,30-32,39H,2,17-18,20-21H2,1H3,(H,38,42)(H4,36,37,40);3-14,17-18,25,27-28,35H,2,15-16,19H2,1H3,(H,34,38)(H4,32,33,36)/t25-,31?,32-;25-,27?,28+/m00/s1
InChIKeyKGOYYVDRPSXDFX-XFYLVXDRSA-N
MW1097.38 g/mol
LogP7.53
Rot. Bonds15

About N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 87524694) has the molecular formula C66H72N12O4 and a molecular weight of 1097.38 g/mol. Its IUPAC name is N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID87524694
Molecular FormulaC66H72N12O4
Molecular Weight1097.38 g/mol
Exact Mass1096.58
IUPAC NameN-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCCC(N=C(N)N)[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC2c3ccccc3-c3ccccc32)C1=O.CCC(N=C(N)N)[C@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(c2ccc3ccccc3c2)C1=O
InChIInChI=1S/C35H38N6O2.C31H34N6O2/c1-2-31(40-35(36)37)32-34(43)41(21-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30)18-17-25(39-32)20-38-33(42)24-16-15-22-9-3-4-10-23(22)19-24;1-2-27(36-31(32)33)28-30(39)37(26-14-13-21-8-4-6-10-23(21)18-26)16-15-25(35-28)19-34-29(38)24-12-11-20-7-3-5-9-22(20)17-24/h3-16,19,25,30-32,39H,2,17-18,20-21H2,1H3,(H,38,42)(H4,36,37,40);3-14,17-18,25,27-28,35H,2,15-16,19H2,1H3,(H,34,38)(H4,32,33,36)/t25-,31?,32-;25-,27?,28+/m00/s1
InChIKeyKGOYYVDRPSXDFX-XFYLVXDRSA-N
XLogP7.53
TPSA251.68 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.38
LogP ≤ 57.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 87524694) is N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CCC(N=C(N)N)[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC2c3ccccc3-c3ccccc32)C1=O.CCC(N=C(N)N)[C@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(c2ccc3ccccc3c2)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is KGOYYVDRPSXDFX-XFYLVXDRSA-N. The full InChI is InChI=1S/C35H38N6O2.C31H34N6O2/c1-2-31(40-35(36)37)32-34(43)41(21-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30)18-17-25(39-32)20-38-33(42)24-16-15-22-9-3-4-10-23(22)19-24;1-2-27(36-31(32)33)28-30(39)37(26-14-13-21-8-4-6-10-23(21)18-26)16-15-25(35-28)19-34-29(38)24-12-11-20-7-3-5-9-22(20)17-24/h3-16,19,25,30-32,39H,2,17-18,20-21H2,1H3,(H,38,42)(H4,36,37,40);3-14,17-18,25,27-28,35H,2,15-16,19H2,1H3,(H,34,38)(H4,32,33,36)/t25-,31?,32-;25-,27?,28+/m00/s1.
What are the key properties of N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 1097.38 g/mol, XLogP of 7.53, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-(9H-fluoren-9-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[1-(diaminomethylideneamino)propyl]-1-naphthalen-2-yl-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 87524694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).