3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C60H46F4N8O6 — CID 129129687

IUPAC3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cc(-c3c(F)cc(C[C@H](NC(=O)C[C@H]4C(=O)Nc5ccccc54)c4ncccc4-c4cccc(C(N)=O)c4)cc3F)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[C@@H]2C(=O)Nc3ccccc32)c1
InChIInChI=1S/C60H46F4N8O6/c61-38-18-31(19-39(62)27-38)22-51(70-53(74)29-45-42-13-2-4-16-49(42)72-60(45)78)56-43(34-9-6-11-36(25-34)58(66)76)26-37(30-68-56)54-46(63)20-32(21-47(54)64)23-50(69-52(73)28-44-41-12-1-3-15-48(41)71-59(44)77)55-40(14-7-17-67-55)33-8-5-10-35(24-33)57(65)75/h1-21,24-27,30,44-45,50-51H,22-23,28-29H2,(H2,65,75)(H2,66,76)(H,69,73)(H,70,74)(H,71,77)(H,72,78)/t44-,45+,50+,51+/m1/s1
InChIKeyCITQGHBKZXGSPQ-RUQYDKROSA-N
MW1051.07 g/mol
LogP9.28
Rot. Bonds17

About 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 129129687) has the molecular formula C60H46F4N8O6 and a molecular weight of 1051.07 g/mol. Its IUPAC name is 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID129129687
Molecular FormulaC60H46F4N8O6
Molecular Weight1051.07 g/mol
Exact Mass1050.35
IUPAC Name3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cc(-c3c(F)cc(C[C@H](NC(=O)C[C@H]4C(=O)Nc5ccccc54)c4ncccc4-c4cccc(C(N)=O)c4)cc3F)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[C@@H]2C(=O)Nc3ccccc32)c1
InChIInChI=1S/C60H46F4N8O6/c61-38-18-31(19-39(62)27-38)22-51(70-53(74)29-45-42-13-2-4-16-49(42)72-60(45)78)56-43(34-9-6-11-36(25-34)58(66)76)26-37(30-68-56)54-46(63)20-32(21-47(54)64)23-50(69-52(73)28-44-41-12-1-3-15-48(41)71-59(44)77)55-40(14-7-17-67-55)33-8-5-10-35(24-33)57(65)75/h1-21,24-27,30,44-45,50-51H,22-23,28-29H2,(H2,65,75)(H2,66,76)(H,69,73)(H,70,74)(H,71,77)(H,72,78)/t44-,45+,50+,51+/m1/s1
InChIKeyCITQGHBKZXGSPQ-RUQYDKROSA-N
XLogP9.28
TPSA228.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.07
LogP ≤ 59.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 129129687) is 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2cc(-c3c(F)cc(C[C@H](NC(=O)C[C@H]4C(=O)Nc5ccccc54)c4ncccc4-c4cccc(C(N)=O)c4)cc3F)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[C@@H]2C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is CITQGHBKZXGSPQ-RUQYDKROSA-N. The full InChI is InChI=1S/C60H46F4N8O6/c61-38-18-31(19-39(62)27-38)22-51(70-53(74)29-45-42-13-2-4-16-49(42)72-60(45)78)56-43(34-9-6-11-36(25-34)58(66)76)26-37(30-68-56)54-46(63)20-32(21-47(54)64)23-50(69-52(73)28-44-41-12-1-3-15-48(41)71-59(44)77)55-40(14-7-17-67-55)33-8-5-10-35(24-33)57(65)75/h1-21,24-27,30,44-45,50-51H,22-23,28-29H2,(H2,65,75)(H2,66,76)(H,69,73)(H,70,74)(H,71,77)(H,72,78)/t44-,45+,50+,51+/m1/s1.
What are the key properties of 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 1051.07 g/mol, XLogP of 9.28, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-[4-[5-(3-carbamoylphenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 129129687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).