N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide

C66H88N6O8 — CID 58341139

IUPACN-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C66H88N6O8/c1-5-45(2)62(76)68-61(52-24-16-9-17-25-52)66(80)72-44-58(74)39-56(72)42-70(37-35-48-20-12-7-13-21-48)64(78)54-32-28-50(29-33-54)49-26-30-53(31-27-49)63(77)69(36-34-47-18-10-6-11-19-47)41-55-38-57(73)43-71(55)65(79)59(40-60(75)46(3)67-4)51-22-14-8-15-23-51/h6-7,10-13,18-21,26-33,45-46,51-52,55-59,61,67,73-74H,5,8-9,14-17,22-25,34-44H2,1-4H3,(H,68,76)/t45-,46+,55+,56+,57+,58+,59+,61+/m1/s1
InChIKeyRPTOLAZLNWRADH-SCGVZEAGSA-N
MW1093.46 g/mol
LogP8.52
Rot. Bonds24

About N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide

N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide (PubChem CID 58341139) has the molecular formula C66H88N6O8 and a molecular weight of 1093.46 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
PubChem CID58341139
Molecular FormulaC66H88N6O8
Molecular Weight1093.46 g/mol
Exact Mass1092.67
IUPAC NameN-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C66H88N6O8/c1-5-45(2)62(76)68-61(52-24-16-9-17-25-52)66(80)72-44-58(74)39-56(72)42-70(37-35-48-20-12-7-13-21-48)64(78)54-32-28-50(29-33-54)49-26-30-53(31-27-49)63(77)69(36-34-47-18-10-6-11-19-47)41-55-38-57(73)43-71(55)65(79)59(40-60(75)46(3)67-4)51-22-14-8-15-23-51/h6-7,10-13,18-21,26-33,45-46,51-52,55-59,61,67,73-74H,5,8-9,14-17,22-25,34-44H2,1-4H3,(H,68,76)/t45-,46+,55+,56+,57+,58+,59+,61+/m1/s1
InChIKeyRPTOLAZLNWRADH-SCGVZEAGSA-N
XLogP8.52
TPSA179.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.46
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide (CID 58341139) is N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?
The InChIKey is RPTOLAZLNWRADH-SCGVZEAGSA-N. The full InChI is InChI=1S/C66H88N6O8/c1-5-45(2)62(76)68-61(52-24-16-9-17-25-52)66(80)72-44-58(74)39-56(72)42-70(37-35-48-20-12-7-13-21-48)64(78)54-32-28-50(29-33-54)49-26-30-53(31-27-49)63(77)69(36-34-47-18-10-6-11-19-47)41-55-38-57(73)43-71(55)65(79)59(40-60(75)46(3)67-4)51-22-14-8-15-23-51/h6-7,10-13,18-21,26-33,45-46,51-52,55-59,61,67,73-74H,5,8-9,14-17,22-25,34-44H2,1-4H3,(H,68,76)/t45-,46+,55+,56+,57+,58+,59+,61+/m1/s1.
What are the key properties of N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?
N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide has a molecular weight of 1093.46 g/mol, XLogP of 8.52, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 58341139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).