N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C36H35F5N4O7 — CID 177146721

IUPACN-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIInChI=1S/C36H35F5N4O7/c1-36(2,50)27-28(38)30(40)32(31(41)29(27)39)52-16-25(46)22(14-18-10-11-42-33(18)47)44-34(48)23(13-17-6-4-7-19(37)12-17)45-35(49)24-15-20-21(43-24)8-5-9-26(20)51-3/h4-9,12,15,18,22-23,43,50H,10-11,13-14,16H2,1-3H3,(H,42,47)(H,44,48)(H,45,49)/t18-,22-,23-/m0/s1
InChIKeyNMFBRCDVAFUTHY-TZYHBYERSA-N
MW730.69 g/mol
LogP4.10
Rot. Bonds14

About N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 177146721) has the molecular formula C36H35F5N4O7 and a molecular weight of 730.69 g/mol. Its IUPAC name is N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID177146721
Molecular FormulaC36H35F5N4O7
Molecular Weight730.69 g/mol
Exact Mass730.24
IUPAC NameN-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIInChI=1S/C36H35F5N4O7/c1-36(2,50)27-28(38)30(40)32(31(41)29(27)39)52-16-25(46)22(14-18-10-11-42-33(18)47)44-34(48)23(13-17-6-4-7-19(37)12-17)45-35(49)24-15-20-21(43-24)8-5-9-26(20)51-3/h4-9,12,15,18,22-23,43,50H,10-11,13-14,16H2,1-3H3,(H,42,47)(H,44,48)(H,45,49)/t18-,22-,23-/m0/s1
InChIKeyNMFBRCDVAFUTHY-TZYHBYERSA-N
XLogP4.10
TPSA158.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.69
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 177146721) is N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12.
What is the InChIKey of N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is NMFBRCDVAFUTHY-TZYHBYERSA-N. The full InChI is InChI=1S/C36H35F5N4O7/c1-36(2,50)27-28(38)30(40)32(31(41)29(27)39)52-16-25(46)22(14-18-10-11-42-33(18)47)44-34(48)23(13-17-6-4-7-19(37)12-17)45-35(49)24-15-20-21(43-24)8-5-9-26(20)51-3/h4-9,12,15,18,22-23,43,50H,10-11,13-14,16H2,1-3H3,(H,42,47)(H,44,48)(H,45,49)/t18-,22-,23-/m0/s1.
What are the key properties of N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 730.69 g/mol, XLogP of 4.10, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 177146721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).