(2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid

C29H37F3IN5O7 — CID 170759116

IUPAC(2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid
SMILESC=IC(=O)C1(CO[C@H](C)[C@H](NC(=O)[C@@H]2CN(C(=O)c3cn[nH]c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)C(=O)O)CCCCC1
InChIInChI=1S/C29H37F3IN5O7/c1-17(45-16-26(24(43)33-2)6-4-3-5-7-26)20(23(41)42)36-21(39)19-12-37(22(40)18-10-34-35-11-18)13-27(19)14-38(15-27)25(44)28(8-9-28)29(30,31)32/h10-11,17,19-20H,2-9,12-16H2,1H3,(H,34,35)(H,36,39)(H,41,42)/t17-,19+,20+/m1/s1
InChIKeySWOYKFSUFIGCGX-HOJAQTOUSA-N
MW751.54 g/mol
LogP2.51
Rot. Bonds11

About (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid

(2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid (PubChem CID 170759116) has the molecular formula C29H37F3IN5O7 and a molecular weight of 751.54 g/mol. Its IUPAC name is (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid
PubChem CID170759116
Molecular FormulaC29H37F3IN5O7
Molecular Weight751.54 g/mol
Exact Mass751.17
IUPAC Name(2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid
SMILESC=IC(=O)C1(CO[C@H](C)[C@H](NC(=O)[C@@H]2CN(C(=O)c3cn[nH]c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)C(=O)O)CCCCC1
InChIInChI=1S/C29H37F3IN5O7/c1-17(45-16-26(24(43)33-2)6-4-3-5-7-26)20(23(41)42)36-21(39)19-12-37(22(40)18-10-34-35-11-18)13-27(19)14-38(15-27)25(44)28(8-9-28)29(30,31)32/h10-11,17,19-20H,2-9,12-16H2,1H3,(H,34,35)(H,36,39)(H,41,42)/t17-,19+,20+/m1/s1
InChIKeySWOYKFSUFIGCGX-HOJAQTOUSA-N
XLogP2.51
TPSA162.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.54
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid (CID 170759116) is (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid is C=IC(=O)C1(CO[C@H](C)[C@H](NC(=O)[C@@H]2CN(C(=O)c3cn[nH]c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)C(=O)O)CCCCC1.
What is the InChIKey of (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid?
The InChIKey is SWOYKFSUFIGCGX-HOJAQTOUSA-N. The full InChI is InChI=1S/C29H37F3IN5O7/c1-17(45-16-26(24(43)33-2)6-4-3-5-7-26)20(23(41)42)36-21(39)19-12-37(22(40)18-10-34-35-11-18)13-27(19)14-38(15-27)25(44)28(8-9-28)29(30,31)32/h10-11,17,19-20H,2-9,12-16H2,1H3,(H,34,35)(H,36,39)(H,41,42)/t17-,19+,20+/m1/s1.
What are the key properties of (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid?
(2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid has a molecular weight of 751.54 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[1-(methylidene-λ3-iodanyl)carbonylcyclohexyl]methoxy]-2-[[(5S)-7-(1H-pyrazole-4-carbonyl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 170759116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).