(2S,4R)-1-[(2S)-2-[[2-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C68H100N10O8S — CID 166583685

About (2S,4R)-1-[(2S)-2-[[2-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]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-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166583685) has the molecular formula C68H100N10O8S and a molecular weight of 1217.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]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-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166583685
• Molecular Formula: C68H100N10O8S
• Molecular Weight: 1217.68 g/mol
• Exact Mass: 1216.74
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCN(C1=C(C)C(CNCc2c(C)cc(C)[nH]c2=O)CC(c2ccc(CN3CCN(CCNCCCCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)=C1)C1CCOCC1
• InChI: InChI=1S/C68H100N10O8S/c1-9-77(57-22-34-85-35-23-57)60-38-55(37-56(49(60)4)41-70-42-59-47(2)36-48(3)73-65(59)81)53-18-16-52(17-19-53)43-76-29-27-75(28-30-76)26-25-69-24-11-10-12-31-84-32-13-33-86-45-62(80)74-64(68(6,7)8)67(83)78-44-58(79)39-61(78)66(82)71-40-51-14-20-54(21-15-51)63-50(5)72-46-87-63/h14-21,36,38,46,56-58,61,64,69-70,79H,9-13,22-35,37,39-45H2,1-8H3,(H,71,82)(H,73,81)(H,74,80)/t56?,58-,61+,64-/m1/s1
• InChIKey: GWHNRSFFRKLWPE-FKRPBXPWSA-N
• XLogP: 7.50
• TPSA: 205.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.68
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]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-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166583685) is (2S,4R)-1-[(2S)-2-[[2-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]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-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]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-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCN(C1=C(C)C(CNCc2c(C)cc(C)[nH]c2=O)CC(c2ccc(CN3CCN(CCNCCCCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)=C1)C1CCOCC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GWHNRSFFRKLWPE-FKRPBXPWSA-N. The full InChI is InChI=1S/C68H100N10O8S/c1-9-77(57-22-34-85-35-23-57)60-38-55(37-56(49(60)4)41-70-42-59-47(2)36-48(3)73-65(59)81)53-18-16-52(17-19-53)43-76-29-27-75(28-30-76)26-25-69-24-11-10-12-31-84-32-13-33-86-45-62(80)74-64(68(6,7)8)67(83)78-44-58(79)39-61(78)66(82)71-40-51-14-20-54(21-15-51)63-50(5)72-46-87-63/h14-21,36,38,46,56-58,61,64,69-70,79H,9-13,22-35,37,39-45H2,1-8H3,(H,71,82)(H,73,81)(H,74,80)/t56?,58-,61+,64-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]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-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]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 1217.68 g/mol, XLogP of 7.50, 31 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-[3-[5-[2-[4-[[4-[5-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3-[ethyl(oxan-4-yl)amino]-4-methylcyclohexa-1,3-dien-1-yl]phenyl]methyl]piperazin-1-yl]ethylamino]pentoxy]propoxy]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 166583685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).