(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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide

C68H86N8O8 — CID 58264180

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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (PubChem CID 58264180) has the molecular formula C68H86N8O8 and a molecular weight of 1143.48 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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58264180
• Molecular Formula: C68H86N8O8
• Molecular Weight: 1143.48 g/mol
• Exact Mass: 1142.66
• 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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
• SMILES: 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]5CCc6ccccc65)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C68H86N8O8/c1-5-41(2)62(78)74-61(48-20-10-7-11-21-48)68(84)76-40-52(37-59(76)66(82)73-57-35-33-47-19-13-15-23-54(47)57)71-64(80)50-30-26-44(27-31-50)43-24-28-49(29-25-43)63(79)70-51-36-58(65(81)72-56-34-32-46-18-12-14-22-53(46)56)75(39-51)67(83)55(38-60(77)42(3)69-4)45-16-8-6-9-17-45/h12-15,18-19,22-31,41-42,45,48,51-52,55-59,61,69H,5-11,16-17,20-21,32-40H2,1-4H3,(H,70,79)(H,71,80)(H,72,81)(H,73,82)(H,74,78)/t41-,42+,51+,52+,55+,56-,57-,58+,59+,61+/m1/s1
• InChIKey: TYYZOMXCQMTMOP-ULLVDTIHSA-N
• XLogP: 8.23
• TPSA: 215.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.48
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (CID 58264180) 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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-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)N[C@@H]5CCc6ccccc65)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21)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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is TYYZOMXCQMTMOP-ULLVDTIHSA-N. The full InChI is InChI=1S/C68H86N8O8/c1-5-41(2)62(78)74-61(48-20-10-7-11-21-48)68(84)76-40-52(37-59(76)66(82)73-57-35-33-47-19-13-15-23-54(47)57)71-64(80)50-30-26-44(27-31-50)43-24-28-49(29-25-43)63(79)70-51-36-58(65(81)72-56-34-32-46-18-12-14-22-53(46)56)75(39-51)67(83)55(38-60(77)42(3)69-4)45-16-8-6-9-17-45/h12-15,18-19,22-31,41-42,45,48,51-52,55-59,61,69H,5-11,16-17,20-21,32-40H2,1-4H3,(H,70,79)(H,71,80)(H,72,81)(H,73,82)(H,74,78)/t41-,42+,51+,52+,55+,56-,57-,58+,59+,61+/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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1143.48 g/mol, XLogP of 8.23, 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-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58264180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).