N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide

C71H93F2N7O8 — CID 58341080

IUPACN-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccc(F)cc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C71H93F2N7O8/c1-5-48(2)68(85)76-67(56-16-10-7-11-17-56)71(88)80-41-13-19-61(80)46-77(42-38-50-20-32-58(72)33-21-50)65(83)37-36-63(81)55-28-24-52(25-29-55)53-26-30-57(31-27-53)69(86)75-45-66(84)78(43-39-51-22-34-59(73)35-23-51)47-60-18-12-40-79(60)70(87)62(44-64(82)49(3)74-4)54-14-8-6-9-15-54/h20-35,48-49,54,56,60-62,67,74H,5-19,36-47H2,1-4H3,(H,75,86)(H,76,85)/t48-,49+,60+,61+,62+,67+/m1/s1
InChIKeyMIVVZRAITDRXOO-ZOZFYCBKSA-N
MW1210.56 g/mol
LogP10.32
Rot. Bonds29

About N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide

N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide (PubChem CID 58341080) has the molecular formula C71H93F2N7O8 and a molecular weight of 1210.56 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide
PubChem CID58341080
Molecular FormulaC71H93F2N7O8
Molecular Weight1210.56 g/mol
Exact Mass1209.71
IUPAC NameN-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccc(F)cc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C71H93F2N7O8/c1-5-48(2)68(85)76-67(56-16-10-7-11-17-56)71(88)80-41-13-19-61(80)46-77(42-38-50-20-32-58(72)33-21-50)65(83)37-36-63(81)55-28-24-52(25-29-55)53-26-30-57(31-27-53)69(86)75-45-66(84)78(43-39-51-22-34-59(73)35-23-51)47-60-18-12-40-79(60)70(87)62(44-64(82)49(3)74-4)54-14-8-6-9-15-54/h20-35,48-49,54,56,60-62,67,74H,5-19,36-47H2,1-4H3,(H,75,86)(H,76,85)/t48-,49+,60+,61+,62+,67+/m1/s1
InChIKeyMIVVZRAITDRXOO-ZOZFYCBKSA-N
XLogP10.32
TPSA185.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001210.56
LogP ≤ 510.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide with MolForge

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Related Compounds

N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide
CID 58341182
N-[[(2S)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclopropyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 58341073
N-[2-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 44609787
N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide
CID 147185344
4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 58341167
6-N-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-2-N-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
CID 58341106
N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 88927108
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
CID 148822387
N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 88927164
N-[2-[[(3R)-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]morpholin-3-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]morpholin-3-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 88927040
4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 88927131
N-[2-[[(2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 143916571

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide?
The IUPAC name of N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide (CID 58341080) is N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccc(F)cc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide?
The InChIKey is MIVVZRAITDRXOO-ZOZFYCBKSA-N. The full InChI is InChI=1S/C71H93F2N7O8/c1-5-48(2)68(85)76-67(56-16-10-7-11-17-56)71(88)80-41-13-19-61(80)46-77(42-38-50-20-32-58(72)33-21-50)65(83)37-36-63(81)55-28-24-52(25-29-55)53-26-30-57(31-27-53)69(86)75-45-66(84)78(43-39-51-22-34-59(73)35-23-51)47-60-18-12-40-79(60)70(87)62(44-64(82)49(3)74-4)54-14-8-6-9-15-54/h20-35,48-49,54,56,60-62,67,74H,5-19,36-47H2,1-4H3,(H,75,86)(H,76,85)/t48-,49+,60+,61+,62+,67+/m1/s1.
What are the key properties of N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide?
N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide has a molecular weight of 1210.56 g/mol, XLogP of 10.32, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide is sourced from PubChem (CID 58341080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).