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

C35H33F5N4O7 — CID 177146717

IUPACN-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(1-hydroxyethyl)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)O)c(F)c3F)cc12
InChIInChI=1S/C35H33F5N4O7/c1-16(45)27-28(37)30(39)32(31(40)29(27)38)51-15-25(46)22(13-18-9-10-41-33(18)47)43-34(48)23(12-17-5-3-6-19(36)11-17)44-35(49)24-14-20-21(42-24)7-4-8-26(20)50-2/h3-8,11,14,16,18,22-23,42,45H,9-10,12-13,15H2,1-2H3,(H,41,47)(H,43,48)(H,44,49)/t16?,18-,22-,23-/m0/s1
InChIKeyLQLQQDONGNIAIY-PFHYKMBWSA-N
MW716.66 g/mol
LogP3.93
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-(1-hydroxyethyl)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-(1-hydroxyethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 177146717) has the molecular formula C35H33F5N4O7 and a molecular weight of 716.66 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-(1-hydroxyethyl)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-(1-hydroxyethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID177146717
Molecular FormulaC35H33F5N4O7
Molecular Weight716.66 g/mol
Exact Mass716.23
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-(1-hydroxyethyl)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)O)c(F)c3F)cc12
InChIInChI=1S/C35H33F5N4O7/c1-16(45)27-28(37)30(39)32(31(40)29(27)38)51-15-25(46)22(13-18-9-10-41-33(18)47)43-34(48)23(12-17-5-3-6-19(36)11-17)44-35(49)24-14-20-21(42-24)7-4-8-26(20)50-2/h3-8,11,14,16,18,22-23,42,45H,9-10,12-13,15H2,1-2H3,(H,41,47)(H,43,48)(H,44,49)/t16?,18-,22-,23-/m0/s1
InChIKeyLQLQQDONGNIAIY-PFHYKMBWSA-N
XLogP3.93
TPSA158.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.66
LogP ≤ 53.93
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-(1-hydroxyethyl)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-(1-hydroxyethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 177146717) 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-(1-hydroxyethyl)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-(1-hydroxyethyl)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-(1-hydroxyethyl)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)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-(1-hydroxyethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is LQLQQDONGNIAIY-PFHYKMBWSA-N. The full InChI is InChI=1S/C35H33F5N4O7/c1-16(45)27-28(37)30(39)32(31(40)29(27)38)51-15-25(46)22(13-18-9-10-41-33(18)47)43-34(48)23(12-17-5-3-6-19(36)11-17)44-35(49)24-14-20-21(42-24)7-4-8-26(20)50-2/h3-8,11,14,16,18,22-23,42,45H,9-10,12-13,15H2,1-2H3,(H,41,47)(H,43,48)(H,44,49)/t16?,18-,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-(1-hydroxyethyl)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-(1-hydroxyethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 716.66 g/mol, XLogP of 3.93, 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-(1-hydroxyethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 177146717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).