tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate

C34H38ClF2N5O6 — CID 118322338

IUPACtert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C34H38ClF2N5O6/c1-19(43)25-17-41(18-29(44)42-15-22(36)13-28(42)32(46)38-14-21-6-5-7-26(35)30(21)37)27-12-20(8-9-24(25)27)31(45)39-23-10-11-40(16-23)33(47)48-34(2,3)4/h5-9,12,17,22-23,28H,10-11,13-16,18H2,1-4H3,(H,38,46)(H,39,45)/t22-,23?,28+/m1/s1
InChIKeyVCLXNNSTNNZCMD-XFILVABKSA-N
MW686.16 g/mol
LogP4.63
Rot. Bonds8

About tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 118322338) has the molecular formula C34H38ClF2N5O6 and a molecular weight of 686.16 g/mol. Its IUPAC name is tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID118322338
Molecular FormulaC34H38ClF2N5O6
Molecular Weight686.16 g/mol
Exact Mass685.25
IUPAC Nametert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C34H38ClF2N5O6/c1-19(43)25-17-41(18-29(44)42-15-22(36)13-28(42)32(46)38-14-21-6-5-7-26(35)30(21)37)27-12-20(8-9-24(25)27)31(45)39-23-10-11-40(16-23)33(47)48-34(2,3)4/h5-9,12,17,22-23,28H,10-11,13-16,18H2,1-4H3,(H,38,46)(H,39,45)/t22-,23?,28+/m1/s1
InChIKeyVCLXNNSTNNZCMD-XFILVABKSA-N
XLogP4.63
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.16
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate (CID 118322338) is tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc12.
What is the InChIKey of tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VCLXNNSTNNZCMD-XFILVABKSA-N. The full InChI is InChI=1S/C34H38ClF2N5O6/c1-19(43)25-17-41(18-29(44)42-15-22(36)13-28(42)32(46)38-14-21-6-5-7-26(35)30(21)37)27-12-20(8-9-24(25)27)31(45)39-23-10-11-40(16-23)33(47)48-34(2,3)4/h5-9,12,17,22-23,28H,10-11,13-16,18H2,1-4H3,(H,38,46)(H,39,45)/t22-,23?,28+/m1/s1.
What are the key properties of tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 686.16 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118322338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).