(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide

C76H86N8O8 — CID 58264201

IUPAC(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)NC5c6ccccc6-c6ccccc65)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C1CCCCC1
InChIInChI=1S/C76H86N8O8/c1-5-45(2)70(86)80-67(50-22-10-7-11-23-50)76(92)84-44-54(41-65(84)74(90)82-69-61-30-18-14-26-57(61)58-27-15-19-31-62(58)69)79-72(88)52-38-34-48(35-39-52)47-32-36-51(37-33-47)71(87)78-53-40-64(73(89)81-68-59-28-16-12-24-55(59)56-25-13-17-29-60(56)68)83(43-53)75(91)63(42-66(85)46(3)77-4)49-20-8-6-9-21-49/h12-19,24-39,45-46,49-50,53-54,63-65,67-69,77H,5-11,20-23,40-44H2,1-4H3,(H,78,87)(H,79,88)(H,80,86)(H,81,89)(H,82,90)/t45-,46+,53+,54+,63+,64+,65+,67+/m1/s1
InChIKeyHTINYQYPAMSTOU-FXTZYPJDSA-N
MW1239.57 g/mol
LogP10.40
Rot. Bonds20

About (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide (PubChem CID 58264201) has the molecular formula C76H86N8O8 and a molecular weight of 1239.57 g/mol. Its IUPAC name is (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
PubChem CID58264201
Molecular FormulaC76H86N8O8
Molecular Weight1239.57 g/mol
Exact Mass1238.66
IUPAC Name(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)NC5c6ccccc6-c6ccccc65)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C1CCCCC1
InChIInChI=1S/C76H86N8O8/c1-5-45(2)70(86)80-67(50-22-10-7-11-23-50)76(92)84-44-54(41-65(84)74(90)82-69-61-30-18-14-26-57(61)58-27-15-19-31-62(58)69)79-72(88)52-38-34-48(35-39-52)47-32-36-51(37-33-47)71(87)78-53-40-64(73(89)81-68-59-28-16-12-24-55(59)56-25-13-17-29-60(56)68)83(43-53)75(91)63(42-66(85)46(3)77-4)49-20-8-6-9-21-49/h12-19,24-39,45-46,49-50,53-54,63-65,67-69,77H,5-11,20-23,40-44H2,1-4H3,(H,78,87)(H,79,88)(H,80,86)(H,81,89)(H,82,90)/t45-,46+,53+,54+,63+,64+,65+,67+/m1/s1
InChIKeyHTINYQYPAMSTOU-FXTZYPJDSA-N
XLogP10.40
TPSA215.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.57
LogP ≤ 510.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[[4-[4-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamoyl]phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 76317446
N,N'-bis[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]decanediamide
CID 76328360
1-N,4-N-bis[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]benzene-1,4-dicarboxamide
CID 76317445
cyclo[D-Gly(fluoren-9-yl)(fluoren-9-yl)-Pro-Val-Orn-Leu-D-Gly(fluoren-9-yl)(fluoren-9-yl)-Pro-Val-Orn-Leu]
CID 25208408
cyclo[Gly(fluoren-9-yl)(fluoren-9-yl)-Val-Orn-Leu-D-Pro-Gly(fluoren-9-yl)(fluoren-9-yl)-Val-Orn-Leu-D-Pro]
CID 46236382
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44514382
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44515582
(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 44515896
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44516198
N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 44608192
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
(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 58264177

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide (CID 58264201) is (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)NC5c6ccccc6-c6ccccc65)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C1CCCCC1.
What is the InChIKey of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
The InChIKey is HTINYQYPAMSTOU-FXTZYPJDSA-N. The full InChI is InChI=1S/C76H86N8O8/c1-5-45(2)70(86)80-67(50-22-10-7-11-23-50)76(92)84-44-54(41-65(84)74(90)82-69-61-30-18-14-26-57(61)58-27-15-19-31-62(58)69)79-72(88)52-38-34-48(35-39-52)47-32-36-51(37-33-47)71(87)78-53-40-64(73(89)81-68-59-28-16-12-24-55(59)56-25-13-17-29-60(56)68)83(43-53)75(91)63(42-66(85)46(3)77-4)49-20-8-6-9-21-49/h12-19,24-39,45-46,49-50,53-54,63-65,67-69,77H,5-11,20-23,40-44H2,1-4H3,(H,78,87)(H,79,88)(H,80,86)(H,81,89)(H,82,90)/t45-,46+,53+,54+,63+,64+,65+,67+/m1/s1.
What are the key properties of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide has a molecular weight of 1239.57 g/mol, XLogP of 10.40, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58264201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).