2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate

C60H80F2N8O8 — CID 88906728

IUPAC2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)n(CCOC(C)=O)c2cc(F)ccc12)C(C)(C)C
InChIInChI=1S/C60H80F2N8O8/c1-35(63-11)55(73)65-53(59(5,6)7)57(75)67-25-13-15-43(67)33-47-45-23-21-41(61)31-49(45)69(27-29-77-37(3)71)51(47)39-17-19-40(20-18-39)52-48(46-24-22-42(62)32-50(46)70(52)28-30-78-38(4)72)34-44-16-14-26-68(44)58(76)54(60(8,9)10)66-56(74)36(2)64-12/h17-24,31-32,35-36,43-44,53-54,63-64H,13-16,25-30,33-34H2,1-12H3,(H,65,73)(H,66,74)/t35-,36?,43-,44-,53+,54+/m0/s1
InChIKeyHXWOZXSGMOPGPE-FTTVAPRJSA-N
MW1079.34 g/mol
LogP7.68
Rot. Bonds20

About 2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate

2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate (PubChem CID 88906728) has the molecular formula C60H80F2N8O8 and a molecular weight of 1079.34 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
PubChem CID88906728
Molecular FormulaC60H80F2N8O8
Molecular Weight1079.34 g/mol
Exact Mass1078.61
IUPAC Name2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)n(CCOC(C)=O)c2cc(F)ccc12)C(C)(C)C
InChIInChI=1S/C60H80F2N8O8/c1-35(63-11)55(73)65-53(59(5,6)7)57(75)67-25-13-15-43(67)33-47-45-23-21-41(61)31-49(45)69(27-29-77-37(3)71)51(47)39-17-19-40(20-18-39)52-48(46-24-22-42(62)32-50(46)70(52)28-30-78-38(4)72)34-44-16-14-26-68(44)58(76)54(60(8,9)10)66-56(74)36(2)64-12/h17-24,31-32,35-36,43-44,53-54,63-64H,13-16,25-30,33-34H2,1-12H3,(H,65,73)(H,66,74)/t35-,36?,43-,44-,53+,54+/m0/s1
InChIKeyHXWOZXSGMOPGPE-FTTVAPRJSA-N
XLogP7.68
TPSA185.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.34
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate?
The IUPAC name of 2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate (CID 88906728) is 2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate?
The canonical SMILES for 2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate is CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)n(CCOC(C)=O)c2cc(F)ccc12)C(C)(C)C.
What is the InChIKey of 2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate?
The InChIKey is HXWOZXSGMOPGPE-FTTVAPRJSA-N. The full InChI is InChI=1S/C60H80F2N8O8/c1-35(63-11)55(73)65-53(59(5,6)7)57(75)67-25-13-15-43(67)33-47-45-23-21-41(61)31-49(45)69(27-29-77-37(3)71)51(47)39-17-19-40(20-18-39)52-48(46-24-22-42(62)32-50(46)70(52)28-30-78-38(4)72)34-44-16-14-26-68(44)58(76)54(60(8,9)10)66-56(74)36(2)64-12/h17-24,31-32,35-36,43-44,53-54,63-64H,13-16,25-30,33-34H2,1-12H3,(H,65,73)(H,66,74)/t35-,36?,43-,44-,53+,54+/m0/s1.
What are the key properties of 2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate?
2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate has a molecular weight of 1079.34 g/mol, XLogP of 7.68, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate is sourced from PubChem (CID 88906728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).