4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid

C19H27N5O5 — CID 54031410

IUPAC4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)C2CCCC2)c1
InChIInChI=1S/C19H27N5O5/c20-19(21)23-13-7-3-6-12(8-13)18(29)22-10-15(25)24-14(9-16(26)27)17(28)11-4-1-2-5-11/h3,6-8,11,14,19,23H,1-2,4-5,9-10,20-21H2,(H,22,29)(H,24,25)(H,26,27)
InChIKeyLFWANMUMYSIZSF-UHFFFAOYSA-N
MW405.46 g/mol
LogP-0.25
Rot. Bonds10

About 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 54031410) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID54031410
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)C2CCCC2)c1
InChIInChI=1S/C19H27N5O5/c20-19(21)23-13-7-3-6-12(8-13)18(29)22-10-15(25)24-14(9-16(26)27)17(28)11-4-1-2-5-11/h3,6-8,11,14,19,23H,1-2,4-5,9-10,20-21H2,(H,22,29)(H,24,25)(H,26,27)
InChIKeyLFWANMUMYSIZSF-UHFFFAOYSA-N
XLogP-0.25
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]acetate
CID 39908237
N-[2-[(2-amino-1-cyclohexylethyl)amino]-2-oxoethyl]-3-bromobenzamide;hydrochloride
CID 119589813
3-[(2-benzamidoacetyl)amino]-3-cyclopropylpropanoic acid
CID 81368878
2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 62696891
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]benzamide
CID 38325655
methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate
CID 156753652
3-(cyclohexanecarbonylamino)-N-(2-hydroxypropyl)benzamide
CID 78866245
ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 56616485
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid
CID 57025647
2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid
CID 22608303

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 54031410) is 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid is NC(N)Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)C2CCCC2)c1.
What is the InChIKey of 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is LFWANMUMYSIZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5/c20-19(21)23-13-7-3-6-12(8-13)18(29)22-10-15(25)24-14(9-16(26)27)17(28)11-4-1-2-5-11/h3,6-8,11,14,19,23H,1-2,4-5,9-10,20-21H2,(H,22,29)(H,24,25)(H,26,27).
What are the key properties of 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid?
4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 405.46 g/mol, XLogP of -0.25, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54031410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).