methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C24H27F3N4O6 — CID 162479582

IUPACmethyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1C(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C24H27F3N4O6/c1-36-19-5-3-4-15-14(19)10-16(29-15)22(34)31-11-13(24(25,26)27)9-18(31)21(33)30-17(23(35)37-2)8-12-6-7-28-20(12)32/h3-5,10,12-13,17-18,29H,6-9,11H2,1-2H3,(H,28,32)(H,30,33)/t12-,13+,17-,18-/m0/s1
InChIKeyVAYXODUFGLRHFZ-GGNLRSJOSA-N
MW524.50 g/mol
LogP1.75
Rot. Bonds7

About methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 162479582) has the molecular formula C24H27F3N4O6 and a molecular weight of 524.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID162479582
Molecular FormulaC24H27F3N4O6
Molecular Weight524.50 g/mol
Exact Mass524.19
IUPAC Namemethyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1C(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C24H27F3N4O6/c1-36-19-5-3-4-15-14(19)10-16(29-15)22(34)31-11-13(24(25,26)27)9-18(31)21(33)30-17(23(35)37-2)8-12-6-7-28-20(12)32/h3-5,10,12-13,17-18,29H,6-9,11H2,1-2H3,(H,28,32)(H,30,33)/t12-,13+,17-,18-/m0/s1
InChIKeyVAYXODUFGLRHFZ-GGNLRSJOSA-N
XLogP1.75
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 162479582) is methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1C(=O)c1cc2c(OC)cccc2[nH]1.
What is the InChIKey of methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is VAYXODUFGLRHFZ-GGNLRSJOSA-N. The full InChI is InChI=1S/C24H27F3N4O6/c1-36-19-5-3-4-15-14(19)10-16(29-15)22(34)31-11-13(24(25,26)27)9-18(31)21(33)30-17(23(35)37-2)8-12-6-7-28-20(12)32/h3-5,10,12-13,17-18,29H,6-9,11H2,1-2H3,(H,28,32)(H,30,33)/t12-,13+,17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 524.50 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 162479582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).