[1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt

C50H66CoN8O7S4 — CID 142368841

About [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt

[1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt (PubChem CID 142368841) has the molecular formula C50H66CoN8O7S4 and a molecular weight of 1078.33 g/mol. Its IUPAC name is [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt.

Molecular Properties

• Compound Name: [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt
• PubChem CID: 142368841
• Molecular Formula: C50H66CoN8O7S4
• Molecular Weight: 1078.33 g/mol
• Exact Mass: 1077.33
• IUPAC Name: [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](CSSC[C@H](NC(=O)CCC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)NC(=[Co])CCC(C)C)cc1
• InChI: InChI=1S/C50H66N8O7S4.Co/c1-30(2)8-7-19-51-40(49(64)57-24-38(59)20-42(57)47(62)52-22-34-10-14-36(15-11-34)45-32(5)54-28-66-45)26-68-69-27-41(56-44(61)18-9-31(3)4)50(65)58-25-39(60)21-43(58)48(63)53-23-35-12-16-37(17-13-35)46-33(6)55-29-67-46;/h10-17,28-31,38-43,51,59-60H,7-9,18,20-27H2,1-6H3,(H,52,62)(H,53,63)(H,56,61);/t38-,39+,40+,41-,42+,43-;/m0./s1
• InChIKey: PUYVVXMLBJBSNB-GNIOWHOQSA-N
• XLogP: 5.78
• TPSA: 206.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1078.33
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt?

The IUPAC name of [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt (CID 142368841) is [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt.

What is the SMILES notation for [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt?

The canonical SMILES for [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt is Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](CSSC[C@H](NC(=O)CCC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)NC(=[Co])CCC(C)C)cc1.

What is the InChIKey of [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt?

The InChIKey is PUYVVXMLBJBSNB-GNIOWHOQSA-N. The full InChI is InChI=1S/C50H66N8O7S4.Co/c1-30(2)8-7-19-51-40(49(64)57-24-38(59)20-42(57)47(62)52-22-34-10-14-36(15-11-34)45-32(5)54-28-66-45)26-68-69-27-41(56-44(61)18-9-31(3)4)50(65)58-25-39(60)21-43(58)48(63)53-23-35-12-16-37(17-13-35)46-33(6)55-29-67-46;/h10-17,28-31,38-43,51,59-60H,7-9,18,20-27H2,1-6H3,(H,52,62)(H,53,63)(H,56,61);/t38-,39+,40+,41-,42+,43-;/m0./s1.

What are the key properties of [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt?

[1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt has a molecular weight of 1078.33 g/mol, XLogP of 5.78, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-4-methylpentylidene]cobalt is sourced from PubChem (CID 142368841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).