(1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate

C36H44FN3O7 — CID 159100013

IUPAC(1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate
SMILESCOC(=O)OC(OC(=O)c1cc2cc(CC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1)C(C)C
InChIInChI=1S/C36H44FN3O7/c1-21(2)35(47-36(44)45-3)46-34(43)30-19-26-17-22(9-14-29(26)39-30)18-31(41)32-27(23-7-5-4-6-8-23)15-16-40(32)33(42)25-12-10-24(11-13-25)28(38)20-37/h4-9,14,17,19,21,24-25,27-28,32,35,39H,10-13,15-16,18,20,38H2,1-3H3/t24?,25?,27-,28-,32+,35?/m1/s1
InChIKeyQAQFQHNLFBDLSJ-GSUSQCSJSA-N
MW649.76 g/mol
LogP5.69
Rot. Bonds11

About (1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate

(1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate (PubChem CID 159100013) has the molecular formula C36H44FN3O7 and a molecular weight of 649.76 g/mol. Its IUPAC name is (1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate
PubChem CID159100013
Molecular FormulaC36H44FN3O7
Molecular Weight649.76 g/mol
Exact Mass649.32
IUPAC Name(1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate
SMILESCOC(=O)OC(OC(=O)c1cc2cc(CC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1)C(C)C
InChIInChI=1S/C36H44FN3O7/c1-21(2)35(47-36(44)45-3)46-34(43)30-19-26-17-22(9-14-29(26)39-30)18-31(41)32-27(23-7-5-4-6-8-23)15-16-40(32)33(42)25-12-10-24(11-13-25)28(38)20-37/h4-9,14,17,19,21,24-25,27-28,32,35,39H,10-13,15-16,18,20,38H2,1-3H3/t24?,25?,27-,28-,32+,35?/m1/s1
InChIKeyQAQFQHNLFBDLSJ-GSUSQCSJSA-N
XLogP5.69
TPSA141.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate?
The IUPAC name of (1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate (CID 159100013) is (1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for (1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate?
The canonical SMILES for (1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate is COC(=O)OC(OC(=O)c1cc2cc(CC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1)C(C)C.
What is the InChIKey of (1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate?
The InChIKey is QAQFQHNLFBDLSJ-GSUSQCSJSA-N. The full InChI is InChI=1S/C36H44FN3O7/c1-21(2)35(47-36(44)45-3)46-34(43)30-19-26-17-22(9-14-29(26)39-30)18-31(41)32-27(23-7-5-4-6-8-23)15-16-40(32)33(42)25-12-10-24(11-13-25)28(38)20-37/h4-9,14,17,19,21,24-25,27-28,32,35,39H,10-13,15-16,18,20,38H2,1-3H3/t24?,25?,27-,28-,32+,35?/m1/s1.
What are the key properties of (1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate?
(1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate has a molecular weight of 649.76 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycarbonyloxy-2-methylpropyl) 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 159100013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).