1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C68H78N8O6S2 — CID 58038951

About 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58038951) has the molecular formula C68H78N8O6S2 and a molecular weight of 1167.56 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 58038951
• Molecular Formula: C68H78N8O6S2
• Molecular Weight: 1167.56 g/mol
• Exact Mass: 1166.55
• IUPAC Name: 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc5c(-c6ccccc6)cccc5s4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1
• InChI: InChI=1S/C68H78N8O6S2/c1-5-41(2)62(78)72-59(46-26-16-9-17-27-46)68(82)76-40-50(37-55(76)66-74-61-52(29-19-31-58(61)84-66)44-22-12-7-13-23-44)71-64(80)48-34-32-47(33-35-48)63(79)70-49-36-54(65-73-60-51(28-18-30-57(60)83-65)43-20-10-6-11-21-43)75(39-49)67(81)53(38-56(77)42(3)69-4)45-24-14-8-15-25-45/h6-7,10-13,18-23,28-35,41-42,45-46,49-50,53-55,59,69H,5,8-9,14-17,24-27,36-40H2,1-4H3,(H,70,79)(H,71,80)(H,72,78)/t41-,42+,49+,50+,53+,54+,55+,59+/m1/s1
• InChIKey: OHWIWEBXYUVIQK-QRZLTPMJSA-N
• XLogP: 12.26
• TPSA: 182.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.56
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58038951) is 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc5c(-c6ccccc6)cccc5s4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1.

What is the InChIKey of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is OHWIWEBXYUVIQK-QRZLTPMJSA-N. The full InChI is InChI=1S/C68H78N8O6S2/c1-5-41(2)62(78)72-59(46-26-16-9-17-27-46)68(82)76-40-50(37-55(76)66-74-61-52(29-19-31-58(61)84-66)44-22-12-7-13-23-44)71-64(80)48-34-32-47(33-35-48)63(79)70-49-36-54(65-73-60-51(28-18-30-57(60)83-65)43-20-10-6-11-21-43)75(39-49)67(81)53(38-56(77)42(3)69-4)45-24-14-8-15-25-45/h6-7,10-13,18-23,28-35,41-42,45-46,49-50,53-55,59,69H,5,8-9,14-17,24-27,36-40H2,1-4H3,(H,70,79)(H,71,80)(H,72,78)/t41-,42+,49+,50+,53+,54+,55+,59+/m1/s1.

What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1167.56 g/mol, XLogP of 12.26, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58038951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).