1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C70H82N8O6S2 — CID 58038960

About 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58038960) has the molecular formula C70H82N8O6S2 and a molecular weight of 1195.61 g/mol. Its IUPAC name is 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 58038960
• Molecular Formula: C70H82N8O6S2
• Molecular Weight: 1195.61 g/mol
• Exact Mass: 1194.58
• IUPAC Name: 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]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](c4nc(C(c5ccccc5)c5ccccc5)cs4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1)C(C)(C)C
• InChI: InChI=1S/C70H82N8O6S2/c1-11-43(2)62(80)76-61(70(7,8)9)68(84)78-40-52(37-57(78)66-75-55(42-86-66)60(47-28-20-14-21-29-47)48-30-22-15-23-31-48)73-64(82)50-34-32-49(33-35-50)63(81)72-51-36-56(77(39-51)67(83)53(69(4,5)6)38-58(79)44(3)71-10)65-74-54(41-85-65)59(45-24-16-12-17-25-45)46-26-18-13-19-27-46/h12-35,41-44,51-53,56-57,59-61,71H,11,36-40H2,1-10H3,(H,72,81)(H,73,82)(H,76,80)/t43-,44+,51+,52+,53-,56+,57+,61-/m1/s1
• InChIKey: JYTGEVATSWFSAX-DBQRGSMTSA-N
• XLogP: 11.91
• TPSA: 182.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.61
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58038960) is 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]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](c4nc(C(c5ccccc5)c5ccccc5)cs4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1)C(C)(C)C.

What is the InChIKey of 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is JYTGEVATSWFSAX-DBQRGSMTSA-N. The full InChI is InChI=1S/C70H82N8O6S2/c1-11-43(2)62(80)76-61(70(7,8)9)68(84)78-40-52(37-57(78)66-75-55(42-86-66)60(47-28-20-14-21-29-47)48-30-22-15-23-31-48)73-64(82)50-34-32-49(33-35-50)63(81)72-51-36-56(77(39-51)67(83)53(69(4,5)6)38-58(79)44(3)71-10)65-74-54(41-85-65)59(45-24-16-12-17-25-45)46-26-18-13-19-27-46/h12-35,41-44,51-53,56-57,59-61,71H,11,36-40H2,1-10H3,(H,72,81)(H,73,82)(H,76,80)/t43-,44+,51+,52+,53-,56+,57+,61-/m1/s1.

What are the key properties of 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1195.61 g/mol, XLogP of 11.91, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58038960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).