N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

C21H33N5O2 — CID 10643949

IUPACN-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)NC1CCCCCCC1
InChIInChI=1S/C21H33N5O2/c22-21(23)24-15-9-14-18(26-19(27)16-10-5-4-6-11-16)20(28)25-17-12-7-2-1-3-8-13-17/h4-6,10-11,17-18H,1-3,7-9,12-15H2,(H,25,28)(H,26,27)(H4,22,23,24)/t18-/m0/s1
InChIKeyFTHYZIKARANXFS-SFHVURJKSA-N
MW387.53 g/mol
LogP2.07
Rot. Bonds8

About N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide (PubChem CID 10643949) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
PubChem CID10643949
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC NameN-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)NC1CCCCCCC1
InChIInChI=1S/C21H33N5O2/c22-21(23)24-15-9-14-18(26-19(27)16-10-5-4-6-11-16)20(28)25-17-12-7-2-1-3-8-13-17/h4-6,10-11,17-18H,1-3,7-9,12-15H2,(H,25,28)(H,26,27)(H4,22,23,24)/t18-/m0/s1
InChIKeyFTHYZIKARANXFS-SFHVURJKSA-N
XLogP2.07
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate
CID 23636245
N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9209241
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
CID 134142089
N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 127039494
3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 6723604
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 176545440

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide (CID 10643949) is N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide is NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)NC1CCCCCCC1.
What is the InChIKey of N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?
The InChIKey is FTHYZIKARANXFS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N5O2/c22-21(23)24-15-9-14-18(26-19(27)16-10-5-4-6-11-16)20(28)25-17-12-7-2-1-3-8-13-17/h4-6,10-11,17-18H,1-3,7-9,12-15H2,(H,25,28)(H,26,27)(H4,22,23,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide has a molecular weight of 387.53 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 10643949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).