(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C34H37FN4O7 — CID 72949178

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCc1oc(=O)oc1COC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C34H37FN4O7/c1-19-29(46-34(43)45-19)18-44-33(42)28-16-23-15-24(11-12-27(23)38-28)37-31(40)30-25(20-5-3-2-4-6-20)13-14-39(30)32(41)22-9-7-21(8-10-22)26(36)17-35/h2-6,11-12,15-16,21-22,25-26,30,38H,7-10,13-14,17-18,36H2,1H3,(H,37,40)/t21?,22?,25-,26-,30+/m1/s1
InChIKeyBSUUMWFWZSRDEQ-PNGMYXJWSA-N
MW632.69 g/mol
LogP4.81
Rot. Bonds9

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72949178) has the molecular formula C34H37FN4O7 and a molecular weight of 632.69 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID72949178
Molecular FormulaC34H37FN4O7
Molecular Weight632.69 g/mol
Exact Mass632.26
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCc1oc(=O)oc1COC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C34H37FN4O7/c1-19-29(46-34(43)45-19)18-44-33(42)28-16-23-15-24(11-12-27(23)38-28)37-31(40)30-25(20-5-3-2-4-6-20)13-14-39(30)32(41)22-9-7-21(8-10-22)26(36)17-35/h2-6,11-12,15-16,21-22,25-26,30,38H,7-10,13-14,17-18,36H2,1H3,(H,37,40)/t21?,22?,25-,26-,30+/m1/s1
InChIKeyBSUUMWFWZSRDEQ-PNGMYXJWSA-N
XLogP4.81
TPSA160.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.69
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72949178) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is Cc1oc(=O)oc1COC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is BSUUMWFWZSRDEQ-PNGMYXJWSA-N. The full InChI is InChI=1S/C34H37FN4O7/c1-19-29(46-34(43)45-19)18-44-33(42)28-16-23-15-24(11-12-27(23)38-28)37-31(40)30-25(20-5-3-2-4-6-20)13-14-39(30)32(41)22-9-7-21(8-10-22)26(36)17-35/h2-6,11-12,15-16,21-22,25-26,30,38H,7-10,13-14,17-18,36H2,1H3,(H,37,40)/t21?,22?,25-,26-,30+/m1/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 632.69 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 72949178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).