(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C67H94N10O8S2 — CID 58208782

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 58208782) has the molecular formula C67H94N10O8S2 and a molecular weight of 1231.68 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58208782
• Molecular Formula: C67H94N10O8S2
• Molecular Weight: 1231.68 g/mol
• Exact Mass: 1230.67
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCCCCCCCCCCCCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C67H94N10O8S2/c1-44(68-3)58(80)70-56(48-34-22-16-23-35-48)66(84)76-42-28-38-50(76)60(82)74-64-54(46-30-18-14-19-31-46)72-62(86-64)52(78)40-26-12-10-8-6-5-7-9-11-13-27-41-53(79)63-73-55(47-32-20-15-21-33-47)65(87-63)75-61(83)51-39-29-43-77(51)67(85)57(49-36-24-17-25-37-49)71-59(81)45(2)69-4/h14-15,18-21,30-33,44-45,48-51,56-57,68-69H,5-13,16-17,22-29,34-43H2,1-4H3,(H,70,80)(H,71,81)(H,74,82)(H,75,83)/t44-,45-,50-,51-,56-,57-/m0/s1
• InChIKey: HMDHGVVRAVLSSR-SIJQFECHSA-N
• XLogP: 11.28
• TPSA: 241.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1231.68
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 58208782) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCCCCCCCCCCCCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is HMDHGVVRAVLSSR-SIJQFECHSA-N. The full InChI is InChI=1S/C67H94N10O8S2/c1-44(68-3)58(80)70-56(48-34-22-16-23-35-48)66(84)76-42-28-38-50(76)60(82)74-64-54(46-30-18-14-19-31-46)72-62(86-64)52(78)40-26-12-10-8-6-5-7-9-11-13-27-41-53(79)63-73-55(47-32-20-15-21-33-47)65(87-63)75-61(83)51-39-29-43-77(51)67(85)57(49-36-24-17-25-37-49)71-59(81)45(2)69-4/h14-15,18-21,30-33,44-45,48-51,56-57,68-69H,5-13,16-17,22-29,34-43H2,1-4H3,(H,70,80)(H,71,81)(H,74,82)(H,75,83)/t44-,45-,50-,51-,56-,57-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 1231.68 g/mol, XLogP of 11.28, 32 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[15-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-15-oxopentadecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).