3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C31H59N5O4 — CID 22084246

IUPAC3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCN(C)C(=O)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N
InChIInChI=1S/C31H59N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(3)29(38)28(34-24(2)37)26-22-25(30(39)40)23-27(26)35-31(32)33/h25-28H,4-23H2,1-3H3,(H,34,37)(H,39,40)(H4,32,33,35)
InChIKeyCFRCVLKQRJEPKM-UHFFFAOYSA-N
MW565.84 g/mol
LogP5.35
Rot. Bonds23

About 3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 22084246) has the molecular formula C31H59N5O4 and a molecular weight of 565.84 g/mol. Its IUPAC name is 3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID22084246
Molecular FormulaC31H59N5O4
Molecular Weight565.84 g/mol
Exact Mass565.46
IUPAC Name3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCN(C)C(=O)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N
InChIInChI=1S/C31H59N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(3)29(38)28(34-24(2)37)26-22-25(30(39)40)23-27(26)35-31(32)33/h25-28H,4-23H2,1-3H3,(H,34,37)(H,39,40)(H4,32,33,35)
InChIKeyCFRCVLKQRJEPKM-UHFFFAOYSA-N
XLogP5.35
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.84
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

trans-(3R,4S)-3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 59897215
cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 22084198
(1R,3R,4R)-3-[(1S)-1-acetamidopentyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 15956568
trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278585
trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278618
2-acetamido-2-[(1R,2S)-2-(diaminomethylideneamino)cyclopentyl]-N,N-dimethylacetamide
CID 153036166
(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
CID 11451168
3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 22084249
1-N,10-N-diheptyl-1-N,10-N-dimethyldecane-1,1,10,10-tetracarboxamide
CID 142691443
hexadecyl(methyl)carbamic acid
CID 15173799
4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid
CID 139889658
3-octylcyclobutane-1-carboxylic acid
CID 19430953

Frequently Asked Questions

What is the IUPAC name of 3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 22084246) is 3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCCCCCCCCCCCCCCCCCCN(C)C(=O)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N.
What is the InChIKey of 3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is CFRCVLKQRJEPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(3)29(38)28(34-24(2)37)26-22-25(30(39)40)23-27(26)35-31(32)33/h25-28H,4-23H2,1-3H3,(H,34,37)(H,39,40)(H4,32,33,35).
What are the key properties of 3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 565.84 g/mol, XLogP of 5.35, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 22084246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).