(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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide

C80H98N8O10 — CID 58264182

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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]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)N[C@H](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C80H98N8O10/c1-5-53(2)74(90)86-73(62-34-22-11-23-35-62)80(96)88-48-66(45-71(88)78(94)85-69(61-32-20-10-21-33-61)52-98-50-56-26-14-7-15-27-56)83-76(92)64-42-38-58(39-43-64)57-36-40-63(41-37-57)75(91)82-65-44-70(87(47-65)79(95)67(46-72(89)54(3)81-4)59-28-16-8-17-29-59)77(93)84-68(60-30-18-9-19-31-60)51-97-49-55-24-12-6-13-25-55/h6-7,9-10,12-15,18-21,24-27,30-33,36-43,53-54,59,62,65-71,73,81H,5,8,11,16-17,22-23,28-29,34-35,44-52H2,1-4H3,(H,82,91)(H,83,92)(H,84,93)(H,85,94)(H,86,90)/t53-,54+,65+,66+,67+,68-,69-,70+,71+,73+/m1/s1
InChIKeyCUWOVIOIWGMXOC-MCFAPMEBSA-N
MW1331.71 g/mol
LogP10.78
Rot. Bonds30

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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide (PubChem CID 58264182) has the molecular formula C80H98N8O10 and a molecular weight of 1331.71 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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
PubChem CID58264182
Molecular FormulaC80H98N8O10
Molecular Weight1331.71 g/mol
Exact Mass1330.74
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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]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)N[C@H](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C80H98N8O10/c1-5-53(2)74(90)86-73(62-34-22-11-23-35-62)80(96)88-48-66(45-71(88)78(94)85-69(61-32-20-10-21-33-61)52-98-50-56-26-14-7-15-27-56)83-76(92)64-42-38-58(39-43-64)57-36-40-63(41-37-57)75(91)82-65-44-70(87(47-65)79(95)67(46-72(89)54(3)81-4)59-28-16-8-17-29-59)77(93)84-68(60-30-18-9-19-31-60)51-97-49-55-24-12-6-13-25-55/h6-7,9-10,12-15,18-21,24-27,30-33,36-43,53-54,59,62,65-71,73,81H,5,8,11,16-17,22-23,28-29,34-35,44-52H2,1-4H3,(H,82,91)(H,83,92)(H,84,93)(H,85,94)(H,86,90)/t53-,54+,65+,66+,67+,68-,69-,70+,71+,73+/m1/s1
InChIKeyCUWOVIOIWGMXOC-MCFAPMEBSA-N
XLogP10.78
TPSA233.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001331.71
LogP ≤ 510.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide with MolForge

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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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide (CID 58264182) 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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]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)N[C@H](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide?
The InChIKey is CUWOVIOIWGMXOC-MCFAPMEBSA-N. The full InChI is InChI=1S/C80H98N8O10/c1-5-53(2)74(90)86-73(62-34-22-11-23-35-62)80(96)88-48-66(45-71(88)78(94)85-69(61-32-20-10-21-33-61)52-98-50-56-26-14-7-15-27-56)83-76(92)64-42-38-58(39-43-64)57-36-40-63(41-37-57)75(91)82-65-44-70(87(47-65)79(95)67(46-72(89)54(3)81-4)59-28-16-8-17-29-59)77(93)84-68(60-30-18-9-19-31-60)51-97-49-55-24-12-6-13-25-55/h6-7,9-10,12-15,18-21,24-27,30-33,36-43,53-54,59,62,65-71,73,81H,5,8,11,16-17,22-23,28-29,34-35,44-52H2,1-4H3,(H,82,91)(H,83,92)(H,84,93)(H,85,94)(H,86,90)/t53-,54+,65+,66+,67+,68-,69-,70+,71+,73+/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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide has a molecular weight of 1331.71 g/mol, XLogP of 10.78, 30 rotatable bonds, 6 hydrogen bond donors, and 11 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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58264182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).