4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

C68H91N5O6 — CID 58341154

IUPAC4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3[C@@H](C)CCN3C(=O)[C@@H](CC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C68H91N5O6/c1-7-48(4)64(75)69-63(56-26-18-11-19-27-56)68(79)73-43-37-50(6)61(73)46-71(41-39-52-22-14-9-15-23-52)66(77)58-34-30-54(31-35-58)53-28-32-57(33-29-53)65(76)70(40-38-51-20-12-8-13-21-51)45-60-49(5)36-42-72(60)67(78)59(44-62(74)47(2)3)55-24-16-10-17-25-55/h8-9,12-15,20-23,28-35,47-50,55-56,59-61,63H,7,10-11,16-19,24-27,36-46H2,1-6H3,(H,69,75)/t48-,49+,50+,59+,60-,61-,63+/m1/s1
InChIKeyGIHYFVOUNVSFNG-XXUDHVAWSA-N
MW1074.50 g/mol
LogP12.12
Rot. Bonds23

About 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (PubChem CID 58341154) has the molecular formula C68H91N5O6 and a molecular weight of 1074.50 g/mol. Its IUPAC name is 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
PubChem CID58341154
Molecular FormulaC68H91N5O6
Molecular Weight1074.50 g/mol
Exact Mass1073.70
IUPAC Name4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3[C@@H](C)CCN3C(=O)[C@@H](CC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C68H91N5O6/c1-7-48(4)64(75)69-63(56-26-18-11-19-27-56)68(79)73-43-37-50(6)61(73)46-71(41-39-52-22-14-9-15-23-52)66(77)58-34-30-54(31-35-58)53-28-32-57(33-29-53)65(76)70(40-38-51-20-12-8-13-21-51)45-60-49(5)36-42-72(60)67(78)59(44-62(74)47(2)3)55-24-16-10-17-25-55/h8-9,12-15,20-23,28-35,47-50,55-56,59-61,63H,7,10-11,16-19,24-27,36-46H2,1-6H3,(H,69,75)/t48-,49+,50+,59+,60-,61-,63+/m1/s1
InChIKeyGIHYFVOUNVSFNG-XXUDHVAWSA-N
XLogP12.12
TPSA127.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.50
LogP ≤ 512.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (CID 58341154) is 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3[C@@H](C)CCN3C(=O)[C@@H](CC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?
The InChIKey is GIHYFVOUNVSFNG-XXUDHVAWSA-N. The full InChI is InChI=1S/C68H91N5O6/c1-7-48(4)64(75)69-63(56-26-18-11-19-27-56)68(79)73-43-37-50(6)61(73)46-71(41-39-52-22-14-9-15-23-52)66(77)58-34-30-54(31-35-58)53-28-32-57(33-29-53)65(76)70(40-38-51-20-12-8-13-21-51)45-60-49(5)36-42-72(60)67(78)59(44-62(74)47(2)3)55-24-16-10-17-25-55/h8-9,12-15,20-23,28-35,47-50,55-56,59-61,63H,7,10-11,16-19,24-27,36-46H2,1-6H3,(H,69,75)/t48-,49+,50+,59+,60-,61-,63+/m1/s1.
What are the key properties of 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?
4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide has a molecular weight of 1074.50 g/mol, XLogP of 12.12, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 58341154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).