1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C64H84F2N8O8 — CID 58264155

IUPAC1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5cc(F)ccc54)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C64H84F2N8O8/c1-5-37(2)58(76)72-57(40-16-10-7-11-17-40)64(82)74-36-48(33-55(74)62(80)71-53-21-13-19-44-31-46(66)27-29-50(44)53)69-60(78)42-24-22-41(23-25-42)59(77)68-47-32-54(61(79)70-52-20-12-18-43-30-45(65)26-28-49(43)52)73(35-47)63(81)51(34-56(75)38(3)67-4)39-14-8-6-9-15-39/h22-31,37-40,47-48,51-55,57,67H,5-21,32-36H2,1-4H3,(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,76)/t37-,38+,47+,48+,51+,52-,53-,54+,55+,57+/m1/s1
InChIKeySYQSSLNHDSHUEJ-RGKSCRQTSA-N
MW1131.42 g/mol
LogP7.63
Rot. Bonds19

About 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58264155) has the molecular formula C64H84F2N8O8 and a molecular weight of 1131.42 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID58264155
Molecular FormulaC64H84F2N8O8
Molecular Weight1131.42 g/mol
Exact Mass1130.64
IUPAC Name1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5cc(F)ccc54)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C64H84F2N8O8/c1-5-37(2)58(76)72-57(40-16-10-7-11-17-40)64(82)74-36-48(33-55(74)62(80)71-53-21-13-19-44-31-46(66)27-29-50(44)53)69-60(78)42-24-22-41(23-25-42)59(77)68-47-32-54(61(79)70-52-20-12-18-43-30-45(65)26-28-49(43)52)73(35-47)63(81)51(34-56(75)38(3)67-4)39-14-8-6-9-15-39/h22-31,37-40,47-48,51-55,57,67H,5-21,32-36H2,1-4H3,(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,76)/t37-,38+,47+,48+,51+,52-,53-,54+,55+,57+/m1/s1
InChIKeySYQSSLNHDSHUEJ-RGKSCRQTSA-N
XLogP7.63
TPSA215.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.42
LogP ≤ 57.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 73603510
(E)-N-(((2S,4R)-4-((biphenyl-2-ylmethyl)(isobutyl)amino)-1-(2-(2,4-difluorobenzoyl)benzoyl)pyrrolidin-2-yl)methyl)-3-(4-((Z)-(2,4-dioxothiazolidin-5-ylidene)methyl)phenyl)acrylamide
CID 9833099
N-{4-(Biphenyl-2-ylmethyl-isobutyl-amino)-1-[2-(4-fluoro-benzoyl)-benzoyl]-pyrrolidin-2-ylmethyl}-3-[4-(2,4-dioxo-thiazolidin-5-ylidenemethyl)-phenyl]-acrylamide
CID 10328085
(S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-N7-((3S,5S)-1-((S)-3,3-dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-5-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)-N3-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 72705162
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 90089737
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118323269
(3S)-2-[(2S)-3-[4-[2-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]ethyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131635735
(3S)-2-[(2S)-3-[4-[2-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]ethyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131635736
2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131635737
N-{4-(Biphenyl-2-ylmethyl-isobutyl-amino)-1-[2-(2,4-difluoro-benzoyl)-benzoyl]-pyrrolidin-2-ylmethyl}-4-(2,4-dioxo-thiazolidin-5-ylidenemethyl)-benzamide
CID 10533428
N-{4-(Biphenyl-2-ylmethyl-isobutyl-amino)-1-[2-(4-fluoro-benzoyl)-benzoyl]-pyrrolidin-2-ylmethyl}-4-(2,4-dioxo-thiazolidin-5-ylidenemethyl)-benzamide
CID 10557273
(2S)-N-[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]-3-oxopropyl]disulfanyl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 46914322

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58264155) is 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5cc(F)ccc54)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2cc(F)ccc21)C1CCCCC1.
What is the InChIKey of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is SYQSSLNHDSHUEJ-RGKSCRQTSA-N. The full InChI is InChI=1S/C64H84F2N8O8/c1-5-37(2)58(76)72-57(40-16-10-7-11-17-40)64(82)74-36-48(33-55(74)62(80)71-53-21-13-19-44-31-46(66)27-29-50(44)53)69-60(78)42-24-22-41(23-25-42)59(77)68-47-32-54(61(79)70-52-20-12-18-43-30-45(65)26-28-49(43)52)73(35-47)63(81)51(34-56(75)38(3)67-4)39-14-8-6-9-15-39/h22-31,37-40,47-48,51-55,57,67H,5-21,32-36H2,1-4H3,(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,76)/t37-,38+,47+,48+,51+,52-,53-,54+,55+,57+/m1/s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1131.42 g/mol, XLogP of 7.63, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58264155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).