(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C₅₃H₆₈N₁₂O₆S — CID 146224791

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146224791) has the molecular formula C₅₃H₆₈N₁₂O₆S and a molecular weight of 1001.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 146224791
• Molecular Formula: C₅₃H₆₈N₁₂O₆S
• Molecular Weight: 1001.27 g/mol
• Exact Mass: 1000.51
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCN(c3ccc(Nc4ncc5cc6n(c5n4)C4(CCCCC4)CNC6=O)nc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H68N12O6S/c1-34-45(72-33-58-34)36-16-14-35(15-17-36)28-55-48(69)40-27-39(66)31-64(40)50(71)46(52(2,3)4)60-43(67)12-8-5-6-9-13-44(68)63-24-22-62(23-25-63)38-18-19-42(54-30-38)59-51-56-29-37-26-41-49(70)57-32-53(20-10-7-11-21-53)65(41)47(37)61-51/h14-19,26,29-30,33,39-40,46,66H,5-13,20-25,27-28,31-32H2,1-4H3,(H,55,69)(H,57,70)(H,60,67)(H,54,56,59,61)/t39-,40+,46-/m1/s1
• InChIKey: HZSOSNFRSPVGIU-MNQYUZIYSA-N
• XLogP: 6.20
• TPSA: 219.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.27
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	5
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,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146224791) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-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)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCN(c3ccc(Nc4ncc5cc6n(c5n4)C4(CCCCC4)CNC6=O)nc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HZSOSNFRSPVGIU-MNQYUZIYSA-N. The full InChI is InChI=1S/C53H68N12O6S/c1-34-45(72-33-58-34)36-16-14-35(15-17-36)28-55-48(69)40-27-39(66)31-64(40)50(71)46(52(2,3)4)60-43(67)12-8-5-6-9-13-44(68)63-24-22-62(23-25-63)38-18-19-42(54-30-38)59-51-56-29-37-26-41-49(70)57-32-53(20-10-7-11-21-53)65(41)47(37)61-51/h14-19,26,29-30,33,39-40,46,66H,5-13,20-25,27-28,31-32H2,1-4H3,(H,55,69)(H,57,70)(H,60,67)(H,54,56,59,61)/t39-,40+,46-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1001.27 g/mol, XLogP of 6.20, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[8-oxo-8-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146224791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146224791 — identifiers, structure, computed properties (public domain)

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