N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide

C40H44FN7O2 — CID 70685912

IUPACN-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide
SMILESC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(CN(CCc2cccnc2)Cc2ccc(F)cc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C40H44FN7O2/c1-28(35-11-4-9-32-8-2-3-10-36(32)35)46-39(50)37(12-6-23-45-40(42)43)47-38(49)33-17-13-30(14-18-33)26-48(24-21-29-7-5-22-44-25-29)27-31-15-19-34(41)20-16-31/h2-5,7-11,13-20,22,25,28,37H,6,12,21,23-24,26-27H2,1H3,(H,46,50)(H,47,49)(H4,42,43,45)/t28-,37-/m0/s1
InChIKeyUTUGYXULTQVXHB-AIJWEMPKSA-N
MW673.84 g/mol
LogP5.65
Rot. Bonds16

About N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide

N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide (PubChem CID 70685912) has the molecular formula C40H44FN7O2 and a molecular weight of 673.84 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide
PubChem CID70685912
Molecular FormulaC40H44FN7O2
Molecular Weight673.84 g/mol
Exact Mass673.35
IUPAC NameN-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide
SMILESC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(CN(CCc2cccnc2)Cc2ccc(F)cc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C40H44FN7O2/c1-28(35-11-4-9-32-8-2-3-10-36(32)35)46-39(50)37(12-6-23-45-40(42)43)47-38(49)33-17-13-30(14-18-33)26-48(24-21-29-7-5-22-44-25-29)27-31-15-19-34(41)20-16-31/h2-5,7-11,13-20,22,25,28,37H,6,12,21,23-24,26-27H2,1H3,(H,46,50)(H,47,49)(H4,42,43,45)/t28-,37-/m0/s1
InChIKeyUTUGYXULTQVXHB-AIJWEMPKSA-N
XLogP5.65
TPSA138.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.84
LogP ≤ 55.65
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'}

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Related Compounds

N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
CID 11556145
N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 10282421
3-pyridin-3-ylpropyl (2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 94332991
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 71452596
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 70523890
(4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid
CID 11656917
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide
CID 10184880
naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
CID 13055268
2-[(4-fluorophenyl)methyl-methylamino]-N-(1-naphthalen-1-ylethyl)acetamide
CID 55411329
1-(1-naphthalen-1-ylethyl)-1-(pyridin-3-ylmethyl)urea
CID 123313584

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide?
The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide (CID 70685912) is N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide.
What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide?
The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(CN(CCc2cccnc2)Cc2ccc(F)cc2)cc1)c1cccc2ccccc12.
What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide?
The InChIKey is UTUGYXULTQVXHB-AIJWEMPKSA-N. The full InChI is InChI=1S/C40H44FN7O2/c1-28(35-11-4-9-32-8-2-3-10-36(32)35)46-39(50)37(12-6-23-45-40(42)43)47-38(49)33-17-13-30(14-18-33)26-48(24-21-29-7-5-22-44-25-29)27-31-15-19-34(41)20-16-31/h2-5,7-11,13-20,22,25,28,37H,6,12,21,23-24,26-27H2,1H3,(H,46,50)(H,47,49)(H4,42,43,45)/t28-,37-/m0/s1.
What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide?
N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide has a molecular weight of 673.84 g/mol, XLogP of 5.65, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide is sourced from PubChem (CID 70685912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).