(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

C98H112F2N16O6S — CID 160957381

IUPAC(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
SMILESCc1ccc(/C=C/C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCN)N2)s1.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(Cc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C35H38F2N6O2.C32H36N6O2.C31H38N4O2S/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;33-32(34)35-16-5-10-29-31(40)38(21-22-11-12-23-6-1-3-8-25(23)18-22)17-15-28(37-29)20-36-30(39)27-14-13-24-7-2-4-9-26(24)19-27;1-23-14-15-27(38-23)16-17-30(36)33-21-26-18-20-35(31(37)29(34-26)13-8-19-32)22-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h1-2,4-5,7-16,20,30-32,42H,3,6,17-19,21-22H2,(H,41,44)(H4,38,39,40);1-4,6-9,11-14,18-19,28-29,37H,5,10,15-17,20-21H2,(H,36,39)(H4,33,34,35);2-7,9-12,14-17,26,28-29,34H,8,13,18-22,32H2,1H3,(H,33,36)/b;;17-16+/t30-,32-;28-,29-;26-,29-/m000/s1
InChIKeySWOJNLRHVAGHLD-MEOCXTKZSA-N
MW1680.14 g/mol
LogP12.14
Rot. Bonds31

About (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

(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 (PubChem CID 160957381) has the molecular formula C98H112F2N16O6S and a molecular weight of 1680.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160957381
Molecular FormulaC98H112F2N16O6S
Molecular Weight1680.14 g/mol
Exact Mass1678.86
IUPAC Name(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
SMILESCc1ccc(/C=C/C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCN)N2)s1.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(Cc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C35H38F2N6O2.C32H36N6O2.C31H38N4O2S/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;33-32(34)35-16-5-10-29-31(40)38(21-22-11-12-23-6-1-3-8-25(23)18-22)17-15-28(37-29)20-36-30(39)27-14-13-24-7-2-4-9-26(24)19-27;1-23-14-15-27(38-23)16-17-30(36)33-21-26-18-20-35(31(37)29(34-26)13-8-19-32)22-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h1-2,4-5,7-16,20,30-32,42H,3,6,17-19,21-22H2,(H,41,44)(H4,38,39,40);1-4,6-9,11-14,18-19,28-29,37H,5,10,15-17,20-21H2,(H,36,39)(H4,33,34,35);2-7,9-12,14-17,26,28-29,34H,8,13,18-22,32H2,1H3,(H,33,36)/b;;17-16+/t30-,32-;28-,29-;26-,29-/m000/s1
InChIKeySWOJNLRHVAGHLD-MEOCXTKZSA-N
XLogP12.14
TPSA339.14 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001680.14
LogP ≤ 512.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(/C=C/C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCN)N2)s1.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(Cc2ccc3ccccc3c2)C1=O.
What is the InChIKey of (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?
The InChIKey is SWOJNLRHVAGHLD-MEOCXTKZSA-N. The full InChI is InChI=1S/C35H38F2N6O2.C32H36N6O2.C31H38N4O2S/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;33-32(34)35-16-5-10-29-31(40)38(21-22-11-12-23-6-1-3-8-25(23)18-22)17-15-28(37-29)20-36-30(39)27-14-13-24-7-2-4-9-26(24)19-27;1-23-14-15-27(38-23)16-17-30(36)33-21-26-18-20-35(31(37)29(34-26)13-8-19-32)22-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h1-2,4-5,7-16,20,30-32,42H,3,6,17-19,21-22H2,(H,41,44)(H4,38,39,40);1-4,6-9,11-14,18-19,28-29,37H,5,10,15-17,20-21H2,(H,36,39)(H4,33,34,35);2-7,9-12,14-17,26,28-29,34H,8,13,18-22,32H2,1H3,(H,33,36)/b;;17-16+/t30-,32-;28-,29-;26-,29-/m000/s1.
What are the key properties of (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?
(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 has a molecular weight of 1680.14 g/mol, XLogP of 12.14, 31 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160957381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).