(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C73H99F4N13O11 — CID 155031364

IUPAC(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)NCCN[C@@H](C)C(=O)N[C@@H](CC)C(=O)N3C[C@@H](O)C[C@H]3Cc3c(-c4[nH]c5cc(F)ccc5c4C[C@@H]4C[C@H](O)CN4C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c4cc(F)ccc34)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1
InChIInChI=1S/C73H99F4N13O11/c1-8-56(83-66(93)39(4)78-7)70(97)88-35-48(91)29-45(88)32-54-51-17-15-43(74)27-59(51)81-64(54)65-55(52-18-16-44(75)28-60(52)82-65)33-46-30-49(92)36-89(46)71(98)57(9-2)84-67(94)40(5)79-24-25-80-41(6)68(95)86-63(42-19-22-73(76,77)23-20-42)72(99)90-34-47-31-50(100-10-3)37-87(47)38-61(90)69(96)85-58-21-26-101-62-14-12-11-13-53(58)62/h11-18,27-28,39-42,45-50,56-58,61,63,78-82,91-92H,8-10,19-26,29-38H2,1-7H3,(H,83,93)(H,84,94)(H,85,96)(H,86,95)/t39-,40-,41-,45-,46-,47+,48-,49-,50+,56-,57-,58+,61-,63-/m0/s1
InChIKeyLACXHFKVFBXNGV-NJOVUHBOSA-N
MW1410.67 g/mol
LogP4.60
Rot. Bonds27

About (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 155031364) has the molecular formula C73H99F4N13O11 and a molecular weight of 1410.67 g/mol. Its IUPAC name is (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID155031364
Molecular FormulaC73H99F4N13O11
Molecular Weight1410.67 g/mol
Exact Mass1409.75
IUPAC Name(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)NCCN[C@@H](C)C(=O)N[C@@H](CC)C(=O)N3C[C@@H](O)C[C@H]3Cc3c(-c4[nH]c5cc(F)ccc5c4C[C@@H]4C[C@H](O)CN4C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c4cc(F)ccc34)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1
InChIInChI=1S/C73H99F4N13O11/c1-8-56(83-66(93)39(4)78-7)70(97)88-35-48(91)29-45(88)32-54-51-17-15-43(74)27-59(51)81-64(54)65-55(52-18-16-44(75)28-60(52)82-65)33-46-30-49(92)36-89(46)71(98)57(9-2)84-67(94)40(5)79-24-25-80-41(6)68(95)86-63(42-19-22-73(76,77)23-20-42)72(99)90-34-47-31-50(100-10-3)37-87(47)38-61(90)69(96)85-58-21-26-101-62-14-12-11-13-53(58)62/h11-18,27-28,39-42,45-50,56-58,61,63,78-82,91-92H,8-10,19-26,29-38H2,1-7H3,(H,83,93)(H,84,94)(H,85,96)(H,86,95)/t39-,40-,41-,45-,46-,47+,48-,49-,50+,56-,57-,58+,61-,63-/m0/s1
InChIKeyLACXHFKVFBXNGV-NJOVUHBOSA-N
XLogP4.60
TPSA307.16 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.67
LogP ≤ 54.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 155031364) is (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)NCCN[C@@H](C)C(=O)N[C@@H](CC)C(=O)N3C[C@@H](O)C[C@H]3Cc3c(-c4[nH]c5cc(F)ccc5c4C[C@@H]4C[C@H](O)CN4C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c4cc(F)ccc34)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1.
What is the InChIKey of (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is LACXHFKVFBXNGV-NJOVUHBOSA-N. The full InChI is InChI=1S/C73H99F4N13O11/c1-8-56(83-66(93)39(4)78-7)70(97)88-35-48(91)29-45(88)32-54-51-17-15-43(74)27-59(51)81-64(54)65-55(52-18-16-44(75)28-60(52)82-65)33-46-30-49(92)36-89(46)71(98)57(9-2)84-67(94)40(5)79-24-25-80-41(6)68(95)86-63(42-19-22-73(76,77)23-20-42)72(99)90-34-47-31-50(100-10-3)37-87(47)38-61(90)69(96)85-58-21-26-101-62-14-12-11-13-53(58)62/h11-18,27-28,39-42,45-50,56-58,61,63,78-82,91-92H,8-10,19-26,29-38H2,1-7H3,(H,83,93)(H,84,94)(H,85,96)(H,86,95)/t39-,40-,41-,45-,46-,47+,48-,49-,50+,56-,57-,58+,61-,63-/m0/s1.
What are the key properties of (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 1410.67 g/mol, XLogP of 4.60, 27 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-[2-[[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]ethylamino]propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 155031364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).