CID 59869869

C21H31N5O6 — CID 59869869

IUPAC—
SMILES[C]=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OC3CCCCC3)CC2)C1C(=O)O
InChIInChI=1S/C21H31N5O6/c1-14(22)23-9-5-8-16-17(19(28)29)26(18(16)27)20(30)24-10-12-25(13-11-24)21(31)32-15-6-3-2-4-7-15/h15-17,23H,2-13,22H2,(H,28,29)/t16-,17?/m1/s1
InChIKeyWOVGHKMLOFWKJJ-TZHYSIJRSA-N
MW449.51 g/mol
LogP0.58
Rot. Bonds7

About CID 59869869

CID 59869869 (PubChem CID 59869869) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol.

Molecular Properties

Compound NameCID 59869869
PubChem CID59869869
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Name—
SMILES[C]=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OC3CCCCC3)CC2)C1C(=O)O
InChIInChI=1S/C21H31N5O6/c1-14(22)23-9-5-8-16-17(19(28)29)26(18(16)27)20(30)24-10-12-25(13-11-24)21(31)32-15-6-3-2-4-7-15/h15-17,23H,2-13,22H2,(H,28,29)/t16-,17?/m1/s1
InChIKeyWOVGHKMLOFWKJJ-TZHYSIJRSA-N
XLogP0.58
TPSA145.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 59869763
(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 59869767
(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 59869802
ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 158770055
(2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 101347288
(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 10054212
(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate
CID 159145922
cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 140996531
3-amino-N-(3-cyclohexyloxypropyl)propanamide
CID 61275390
cyclopentyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 141269509
[5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 18397349
2-phenylethyl 4-[(3R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869915

Frequently Asked Questions

What is the IUPAC name of CID 59869869?
The IUPAC name of CID 59869869 (CID 59869869) is not available.
What is the SMILES notation for CID 59869869?
The canonical SMILES for CID 59869869 is [C]=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OC3CCCCC3)CC2)C1C(=O)O.
What is the InChIKey of CID 59869869?
The InChIKey is WOVGHKMLOFWKJJ-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-14(22)23-9-5-8-16-17(19(28)29)26(18(16)27)20(30)24-10-12-25(13-11-24)21(31)32-15-6-3-2-4-7-15/h15-17,23H,2-13,22H2,(H,28,29)/t16-,17?/m1/s1.
What are the key properties of CID 59869869?
CID 59869869 has a molecular weight of 449.51 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59869869 is sourced from PubChem (CID 59869869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).