3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid

C24H39N5O4 — CID 21158372

IUPAC3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N(C)CCCCCCc1ccccc1)C1CC(C(=O)O)CC1NC(N)N
InChIInChI=1S/C24H39N5O4/c1-16(30)27-21(19-14-18(23(32)33)15-20(19)28-24(25)26)22(31)29(2)13-9-4-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,18-21,24,28H,3-4,6,9-10,13-15,25-26H2,1-2H3,(H,27,30)(H,32,33)
InChIKeyBVGTXDZXGCTPNK-UHFFFAOYSA-N
MW461.61 g/mol
LogP1.02
Rot. Bonds13

About 3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid

3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid (PubChem CID 21158372) has the molecular formula C24H39N5O4 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
PubChem CID21158372
Molecular FormulaC24H39N5O4
Molecular Weight461.61 g/mol
Exact Mass461.30
IUPAC Name3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N(C)CCCCCCc1ccccc1)C1CC(C(=O)O)CC1NC(N)N
InChIInChI=1S/C24H39N5O4/c1-16(30)27-21(19-14-18(23(32)33)15-20(19)28-24(25)26)22(31)29(2)13-9-4-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,18-21,24,28H,3-4,6,9-10,13-15,25-26H2,1-2H3,(H,27,30)(H,32,33)
InChIKeyBVGTXDZXGCTPNK-UHFFFAOYSA-N
XLogP1.02
TPSA150.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-methyl-N-(4-phenylbutyl)butanamide
CID 79024406
2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid
CID 103497790
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 61154408
2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 43588760
3-amino-N-methyl-N-(4-phenylbutyl)cyclopentane-1-carboxamide
CID 66009595
1-amino-N-methyl-N-(4-phenylbutyl)cyclopropane-1-carboxamide
CID 65464465
2-amino-N-methyl-N-(4-phenylbutyl)acetamide
CID 60946836
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)pentanamide
CID 61172289
6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid
CID 70550691
3-amino-N-methyl-N-(4-phenylbutyl)cyclohexane-1-carboxamide;hydrochloride
CID 119733701
2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid
CID 103496592
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247

Frequently Asked Questions

What is the IUPAC name of 3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid (CID 21158372) is 3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid is CC(=O)NC(C(=O)N(C)CCCCCCc1ccccc1)C1CC(C(=O)O)CC1NC(N)N.
What is the InChIKey of 3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
The InChIKey is BVGTXDZXGCTPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O4/c1-16(30)27-21(19-14-18(23(32)33)15-20(19)28-24(25)26)22(31)29(2)13-9-4-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,18-21,24,28H,3-4,6,9-10,13-15,25-26H2,1-2H3,(H,27,30)(H,32,33).
What are the key properties of 3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid has a molecular weight of 461.61 g/mol, XLogP of 1.02, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 21158372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).