(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H74N10O8S — CID 157335653

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 157335653) has the molecular formula C58H74N10O8S and a molecular weight of 1071.36 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 157335653
• Molecular Formula: C58H74N10O8S
• Molecular Weight: 1071.36 g/mol
• Exact Mass: 1070.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCNC(=O)COCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc2)cc1C(=O)CCC1=C(C)C=C(C)CC1=O
• InChI: InChI=1S/C58H74N10O8S/c1-35(2)64-47-26-42(25-45(46(47)28-59)49(70)15-14-44-37(4)23-36(3)24-50(44)71)41-13-16-51(61-30-41)67-21-19-66(20-22-67)18-17-60-52(72)32-76-33-53(73)65-55(58(6,7)8)57(75)68-31-43(69)27-48(68)56(74)62-29-39-9-11-40(12-10-39)54-38(5)63-34-77-54/h9-13,16,23,25-26,28,30,34-35,43,48,55,59,64,69H,14-15,17-22,24,27,29,31-33H2,1-8H3,(H,60,72)(H,62,74)(H,65,73)/b59-28+/t43-,48+,55-/m1/s1
• InChIKey: WYQHWXIWUMFYKQ-GHEOOOMWSA-N
• XLogP: 6.26
• TPSA: 239.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1071.36
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 157335653) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCNC(=O)COCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc2)cc1C(=O)CCC1=C(C)C=C(C)CC1=O.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WYQHWXIWUMFYKQ-GHEOOOMWSA-N. The full InChI is InChI=1S/C58H74N10O8S/c1-35(2)64-47-26-42(25-45(46(47)28-59)49(70)15-14-44-37(4)23-36(3)24-50(44)71)41-13-16-51(61-30-41)67-21-19-66(20-22-67)18-17-60-52(72)32-76-33-53(73)65-55(58(6,7)8)57(75)68-31-43(69)27-48(68)56(74)62-29-39-9-11-40(12-10-39)54-38(5)63-34-77-54/h9-13,16,23,25-26,28,30,34-35,43,48,55,59,64,69H,14-15,17-22,24,27,29,31-33H2,1-8H3,(H,60,72)(H,62,74)(H,65,73)/b59-28+/t43-,48+,55-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1071.36 g/mol, XLogP of 6.26, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157335653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).