(E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C37H51N7O3 — CID 10077912

IUPAC(E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCN(C(=O)/C=C/CC(C)(C)N)[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCCN=C(N)N
InChIInChI=1S/C37H51N7O3/c1-37(2,40)21-13-18-33(45)43(3)32(26-28-19-20-29-16-9-10-17-30(29)24-28)35(47)44(4)31(25-27-14-7-5-8-15-27)34(46)41-22-11-6-12-23-42-36(38)39/h5,7-10,13-20,24,31-32H,6,11-12,21-23,25-26,40H2,1-4H3,(H,41,46)(H4,38,39,42)/b18-13+/t31-,32-/m0/s1
InChIKeyJLEPJZQRJFWSBE-GGNKPTICSA-N
MW641.86 g/mol
LogP3.52
Rot. Bonds17

About (E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10077912) has the molecular formula C37H51N7O3 and a molecular weight of 641.86 g/mol. Its IUPAC name is (E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
PubChem CID10077912
Molecular FormulaC37H51N7O3
Molecular Weight641.86 g/mol
Exact Mass641.41
IUPAC Name(E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCN(C(=O)/C=C/CC(C)(C)N)[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCCN=C(N)N
InChIInChI=1S/C37H51N7O3/c1-37(2,40)21-13-18-33(45)43(3)32(26-28-19-20-29-16-9-10-17-30(29)24-28)35(47)44(4)31(25-27-14-7-5-8-15-27)34(46)41-22-11-6-12-23-42-36(38)39/h5,7-10,13-20,24,31-32H,6,11-12,21-23,25-26,40H2,1-4H3,(H,41,46)(H4,38,39,42)/b18-13+/t31-,32-/m0/s1
InChIKeyJLEPJZQRJFWSBE-GGNKPTICSA-N
XLogP3.52
TPSA160.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.86
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The IUPAC name of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 10077912) is (E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.
What is the SMILES notation for (E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The canonical SMILES for (E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CN(C(=O)/C=C/CC(C)(C)N)[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCCN=C(N)N.
What is the InChIKey of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The InChIKey is JLEPJZQRJFWSBE-GGNKPTICSA-N. The full InChI is InChI=1S/C37H51N7O3/c1-37(2,40)21-13-18-33(45)43(3)32(26-28-19-20-29-16-9-10-17-30(29)24-28)35(47)44(4)31(25-27-14-7-5-8-15-27)34(46)41-22-11-6-12-23-42-36(38)39/h5,7-10,13-20,24,31-32H,6,11-12,21-23,25-26,40H2,1-4H3,(H,41,46)(H4,38,39,42)/b18-13+/t31-,32-/m0/s1.
What are the key properties of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
(E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 641.86 g/mol, XLogP of 3.52, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N-[(2S)-1-[[(2S)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 10077912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).