[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate

C64H74F2N6O13 — CID 89293374

IUPAC[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3CC3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c3ccc(F)cc32)[C@H]1OC(C)=O
InChIInChI=1S/C64H74F2N6O13/c1-35(2)53(68-63(78)80-33-41-17-11-9-12-18-41)60(76)70-27-15-21-45(70)31-49-47-25-23-43(65)29-51(47)67-55(49)56-50(32-46-22-16-28-71(46)61(77)54(36(3)4)69-64(79)81-34-42-19-13-10-14-20-42)48-26-24-44(66)30-52(48)72(56)62-59(85-40(8)75)58(84-39(7)74)57(37(5)82-62)83-38(6)73/h9-14,17-20,23-26,29-30,35-37,45-46,53-54,57-59,62,67H,15-16,21-22,27-28,31-34H2,1-8H3,(H,68,78)(H,69,79)/t37-,45?,46-,53-,54-,57+,58+,59-,62-/m0/s1
InChIKeyNKTASJCTRSMIHU-PLNSOFRASA-N
MW1173.32 g/mol
LogP9.75
Rot. Bonds19

About [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate (PubChem CID 89293374) has the molecular formula C64H74F2N6O13 and a molecular weight of 1173.32 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate
PubChem CID89293374
Molecular FormulaC64H74F2N6O13
Molecular Weight1173.32 g/mol
Exact Mass1172.53
IUPAC Name[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3CC3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c3ccc(F)cc32)[C@H]1OC(C)=O
InChIInChI=1S/C64H74F2N6O13/c1-35(2)53(68-63(78)80-33-41-17-11-9-12-18-41)60(76)70-27-15-21-45(70)31-49-47-25-23-43(65)29-51(47)67-55(49)56-50(32-46-22-16-28-71(46)61(77)54(36(3)4)69-64(79)81-34-42-19-13-10-14-20-42)48-26-24-44(66)30-52(48)72(56)62-59(85-40(8)75)58(84-39(7)74)57(37(5)82-62)83-38(6)73/h9-14,17-20,23-26,29-30,35-37,45-46,53-54,57-59,62,67H,15-16,21-22,27-28,31-34H2,1-8H3,(H,68,78)(H,69,79)/t37-,45?,46-,53-,54-,57+,58+,59-,62-/m0/s1
InChIKeyNKTASJCTRSMIHU-PLNSOFRASA-N
XLogP9.75
TPSA226.13 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.32
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 57405700
tert-butyl N-[1-[2-[[7,16-difluoro-20-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67413906
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate
CID 66813281
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 71047646
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane
CID 143618726
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 143838688
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401
(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
CID 138622501
[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 138596079
[4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate
CID 74992060

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate (CID 89293374) is [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3CC3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c3ccc(F)cc32)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate?
The InChIKey is NKTASJCTRSMIHU-PLNSOFRASA-N. The full InChI is InChI=1S/C64H74F2N6O13/c1-35(2)53(68-63(78)80-33-41-17-11-9-12-18-41)60(76)70-27-15-21-45(70)31-49-47-25-23-43(65)29-51(47)67-55(49)56-50(32-46-22-16-28-71(46)61(77)54(36(3)4)69-64(79)81-34-42-19-13-10-14-20-42)48-26-24-44(66)30-52(48)72(56)62-59(85-40(8)75)58(84-39(7)74)57(37(5)82-62)83-38(6)73/h9-14,17-20,23-26,29-30,35-37,45-46,53-54,57-59,62,67H,15-16,21-22,27-28,31-34H2,1-8H3,(H,68,78)(H,69,79)/t37-,45?,46-,53-,54-,57+,58+,59-,62-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate has a molecular weight of 1173.32 g/mol, XLogP of 9.75, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 89293374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).