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]methyl]pyrrolidine-1-carboxylate

C35H40ClF2N5O6 — CID 118324215

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]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C35H40ClF2N5O6/c1-20(44)26-18-42(19-30(45)43-17-24(37)13-29(43)33(47)40-15-23-6-5-7-27(36)31(23)38)28-12-22(8-9-25(26)28)32(46)39-14-21-10-11-41(16-21)34(48)49-35(2,3)4/h5-9,12,18,21,24,29H,10-11,13-17,19H2,1-4H3,(H,39,46)(H,40,47)/t21?,24-,29+/m1/s1
InChIKeyICYNCJDTIALXMM-LWSODCFUSA-N
MW700.18 g/mol
LogP4.88
Rot. Bonds9

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]methyl]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]methyl]pyrrolidine-1-carboxylate (PubChem CID 118324215) has the molecular formula C35H40ClF2N5O6 and a molecular weight of 700.18 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]methyl]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]methyl]pyrrolidine-1-carboxylate
PubChem CID118324215
Molecular FormulaC35H40ClF2N5O6
Molecular Weight700.18 g/mol
Exact Mass699.26
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]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C35H40ClF2N5O6/c1-20(44)26-18-42(19-30(45)43-17-24(37)13-29(43)33(47)40-15-23-6-5-7-27(36)31(23)38)28-12-22(8-9-25(26)28)32(46)39-14-21-10-11-41(16-21)34(48)49-35(2,3)4/h5-9,12,18,21,24,29H,10-11,13-17,19H2,1-4H3,(H,39,46)(H,40,47)/t21?,24-,29+/m1/s1
InChIKeyICYNCJDTIALXMM-LWSODCFUSA-N
XLogP4.88
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.18
LogP ≤ 54.88
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]methyl]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]methyl]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]methyl]pyrrolidine-1-carboxylate (CID 118324215) 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]methyl]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]methyl]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]methyl]pyrrolidine-1-carboxylate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NCC3CCN(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]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ICYNCJDTIALXMM-LWSODCFUSA-N. The full InChI is InChI=1S/C35H40ClF2N5O6/c1-20(44)26-18-42(19-30(45)43-17-24(37)13-29(43)33(47)40-15-23-6-5-7-27(36)31(23)38)28-12-22(8-9-25(26)28)32(46)39-14-21-10-11-41(16-21)34(48)49-35(2,3)4/h5-9,12,18,21,24,29H,10-11,13-17,19H2,1-4H3,(H,39,46)(H,40,47)/t21?,24-,29+/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]methyl]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]methyl]pyrrolidine-1-carboxylate has a molecular weight of 700.18 g/mol, XLogP of 4.88, 9 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]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118324215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).