(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide

C23H29FN6O4 — CID 40586706

IUPAC(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)[C@H](c1ccco1)N(CCCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H29FN6O4/c1-16(2)10-11-25-23(33)21(19-5-3-14-34-19)29(12-4-13-31)20(32)15-30-27-22(26-28-30)17-6-8-18(24)9-7-17/h3,5-9,14,16,21,31H,4,10-13,15H2,1-2H3,(H,25,33)/t21-/m0/s1
InChIKeyOBCXRSWACMCXIL-NRFANRHFSA-N
MW472.52 g/mol
LogP2.19
Rot. Bonds12

About (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide

(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide (PubChem CID 40586706) has the molecular formula C23H29FN6O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
PubChem CID40586706
Molecular FormulaC23H29FN6O4
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)[C@H](c1ccco1)N(CCCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H29FN6O4/c1-16(2)10-11-25-23(33)21(19-5-3-14-34-19)29(12-4-13-31)20(32)15-30-27-22(26-28-30)17-6-8-18(24)9-7-17/h3,5-9,14,16,21,31H,4,10-13,15H2,1-2H3,(H,25,33)/t21-/m0/s1
InChIKeyOBCXRSWACMCXIL-NRFANRHFSA-N
XLogP2.19
TPSA126.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25311808
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 40631914
2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 3179426
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(3-methylbutyl)acetamide
CID 856760
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-pyridin-4-ylacetamide
CID 3387078
ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate
CID 40624217
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide
CID 40586667
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 40586539
2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide
CID 650552
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide
CID 40586380
(2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide
CID 40581244
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 40665250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide?
The IUPAC name of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide (CID 40586706) is (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide?
The canonical SMILES for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)[C@H](c1ccco1)N(CCCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide?
The InChIKey is OBCXRSWACMCXIL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29FN6O4/c1-16(2)10-11-25-23(33)21(19-5-3-14-34-19)29(12-4-13-31)20(32)15-30-27-22(26-28-30)17-6-8-18(24)9-7-17/h3,5-9,14,16,21,31H,4,10-13,15H2,1-2H3,(H,25,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide?
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide has a molecular weight of 472.52 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 40586706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).