2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate

C61H82F2N6O6 — CID 58540624

IUPAC2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
SMILESCCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C61H82F2N6O6/c1-13-27-68-51-32-42(62)23-25-46(51)48(34-44-17-15-28-66(44)58(73)50(60(6,7)8)36-53(71)38(4)64-12)54(68)40-19-21-41(22-20-40)55-49(47-26-24-43(63)33-52(47)69(55)30-31-75-39(5)70)35-45-18-16-29-67(45)59(74)56(61(9,10)11)65-57(72)37(3)14-2/h19-26,32-33,37-38,44-45,50,56,64H,13-18,27-31,34-36H2,1-12H3,(H,65,72)/t37-,38+,44+,45+,50-,56-/m1/s1
InChIKeySVOIXMVZMMXHCS-GTEYXXQPSA-N
MW1033.36 g/mol
LogP11.05
Rot. Bonds20

About 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate

2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate (PubChem CID 58540624) has the molecular formula C61H82F2N6O6 and a molecular weight of 1033.36 g/mol. Its IUPAC name is 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
PubChem CID58540624
Molecular FormulaC61H82F2N6O6
Molecular Weight1033.36 g/mol
Exact Mass1032.63
IUPAC Name2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
SMILESCCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C61H82F2N6O6/c1-13-27-68-51-32-42(62)23-25-46(51)48(34-44-17-15-28-66(44)58(73)50(60(6,7)8)36-53(71)38(4)64-12)54(68)40-19-21-41(22-20-40)55-49(47-26-24-43(63)33-52(47)69(55)30-31-75-39(5)70)35-45-18-16-29-67(45)59(74)56(61(9,10)11)65-57(72)37(3)14-2/h19-26,32-33,37-38,44-45,50,56,64H,13-18,27-31,34-36H2,1-12H3,(H,65,72)/t37-,38+,44+,45+,50-,56-/m1/s1
InChIKeySVOIXMVZMMXHCS-GTEYXXQPSA-N
XLogP11.05
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.36
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate?
The IUPAC name of 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate (CID 58540624) is 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate?
The canonical SMILES for 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate is CCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)c2ccc(F)cc21.
What is the InChIKey of 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate?
The InChIKey is SVOIXMVZMMXHCS-GTEYXXQPSA-N. The full InChI is InChI=1S/C61H82F2N6O6/c1-13-27-68-51-32-42(62)23-25-46(51)48(34-44-17-15-28-66(44)58(73)50(60(6,7)8)36-53(71)38(4)64-12)54(68)40-19-21-41(22-20-40)55-49(47-26-24-43(63)33-52(47)69(55)30-31-75-39(5)70)35-45-18-16-29-67(45)59(74)56(61(9,10)11)65-57(72)37(3)14-2/h19-26,32-33,37-38,44-45,50,56,64H,13-18,27-31,34-36H2,1-12H3,(H,65,72)/t37-,38+,44+,45+,50-,56-/m1/s1.
What are the key properties of 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate?
2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate has a molecular weight of 1033.36 g/mol, XLogP of 11.05, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate is sourced from PubChem (CID 58540624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).