(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide

C31H40FN7O5 — CID 98088210

IUPAC(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C31H40FN7O5/c1-42-26-13-10-23(20-27(26)43-2)30-34-36-39(35-30)21-28(40)38(15-5-14-37-16-18-44-19-17-37)29(22-8-11-24(32)12-9-22)31(41)33-25-6-3-4-7-25/h8-13,20,25,29H,3-7,14-19,21H2,1-2H3,(H,33,41)/t29-/m1/s1
InChIKeyRJDDCTUAZROAGG-GDLZYMKVSA-N
MW609.70 g/mol
LogP2.85
Rot. Bonds13

About (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide

(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide (PubChem CID 98088210) has the molecular formula C31H40FN7O5 and a molecular weight of 609.70 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide
PubChem CID98088210
Molecular FormulaC31H40FN7O5
Molecular Weight609.70 g/mol
Exact Mass609.31
IUPAC Name(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C31H40FN7O5/c1-42-26-13-10-23(20-27(26)43-2)30-34-36-39(35-30)21-28(40)38(15-5-14-37-16-18-44-19-17-37)29(22-8-11-24(32)12-9-22)31(41)33-25-6-3-4-7-25/h8-13,20,25,29H,3-7,14-19,21H2,1-2H3,(H,33,41)/t29-/m1/s1
InChIKeyRJDDCTUAZROAGG-GDLZYMKVSA-N
XLogP2.85
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]propanamide
CID 1142603
(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
CID 98088214
(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 98088238
(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 98088240
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 40665250
N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
CID 3174839
N-cyclohexyl-2-(4-fluorophenyl)-2-[2-hydroxyethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 3354537
(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 40631846
(2S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
CID 98088446
(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98088665
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 1142906
N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(furan-2-yl)acetamide
CID 3174886

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide (CID 98088210) is (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide is COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide?
The InChIKey is RJDDCTUAZROAGG-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H40FN7O5/c1-42-26-13-10-23(20-27(26)43-2)30-34-36-39(35-30)21-28(40)38(15-5-14-37-16-18-44-19-17-37)29(22-8-11-24(32)12-9-22)31(41)33-25-6-3-4-7-25/h8-13,20,25,29H,3-7,14-19,21H2,1-2H3,(H,33,41)/t29-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide?
(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 609.70 g/mol, XLogP of 2.85, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 98088210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).