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

C23H29FN6O3 — CID 40631914

IUPAC(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
SMILESCC[C@@H](C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H29FN6O3/c1-4-20(23(32)25-12-11-16(2)3)29(14-19-6-5-13-33-19)21(31)15-30-27-22(26-28-30)17-7-9-18(24)10-8-17/h5-10,13,16,20H,4,11-12,14-15H2,1-3H3,(H,25,32)/t20-/m0/s1
InChIKeyWCHGDNNUDXLREO-FQEVSTJZSA-N
MW456.52 g/mol
LogP3.04
Rot. Bonds11

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

(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide (PubChem CID 40631914) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
PubChem CID40631914
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Name(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
SMILESCC[C@@H](C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H29FN6O3/c1-4-20(23(32)25-12-11-16(2)3)29(14-19-6-5-13-33-19)21(31)15-30-27-22(26-28-30)17-7-9-18(24)10-8-17/h5-10,13,16,20H,4,11-12,14-15H2,1-3H3,(H,25,32)/t20-/m0/s1
InChIKeyWCHGDNNUDXLREO-FQEVSTJZSA-N
XLogP3.04
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 3179426
2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide
CID 3179455
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide
CID 40645572
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
CID 40586706
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(3-methylbutyl)acetamide
CID 856760
(2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide
CID 40631927
N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide
CID 23795781
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 40645580
N-cyclopentyl-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]butanamide
CID 3179915
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 1142696
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide
CID 40586380
ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate
CID 40624217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide?
The IUPAC name of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide (CID 40631914) is (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide.
What is the SMILES notation for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide?
The canonical SMILES for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide is CC[C@@H](C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide?
The InChIKey is WCHGDNNUDXLREO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-4-20(23(32)25-12-11-16(2)3)29(14-19-6-5-13-33-19)21(31)15-30-27-22(26-28-30)17-7-9-18(24)10-8-17/h5-10,13,16,20H,4,11-12,14-15H2,1-3H3,(H,25,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide?
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide has a molecular weight of 456.52 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 40631914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).