(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C56H74N10O6 — CID 168785776

About (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 168785776) has the molecular formula C56H74N10O6 and a molecular weight of 983.27 g/mol. Its IUPAC name is (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 168785776
• Molecular Formula: C56H74N10O6
• Molecular Weight: 983.27 g/mol
• Exact Mass: 982.58
• IUPAC Name: (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC3(CC2)CC(N2CCC(N4CCC[C@H](C(=O)N5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)C4)CC2)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C56H74N10O6/c1-5-36-12-14-37(15-13-36)31-58-52(70)47-27-43(67)35-66(47)54(72)49(55(2,3)4)59-51(69)38-16-20-56(21-17-38)29-41(30-56)62-23-18-40(19-24-62)63-22-8-9-39(33-63)53(71)64-25-26-65-42(34-64)32-57-50-46(65)28-45(60-61-50)44-10-6-7-11-48(44)68/h1,6-7,10-15,28,38-43,47,49,67-68H,8-9,16-27,29-35H2,2-4H3,(H,57,61)(H,58,70)(H,59,69)/t38?,39-,41?,42-,43+,47-,49+,56?/m0/s1
• InChIKey: VXFWVBZBZDNEHG-WWNLDDTBSA-N
• XLogP: 4.60
• TPSA: 186.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.27
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 168785776) is (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC3(CC2)CC(N2CCC(N4CCC[C@H](C(=O)N5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)C4)CC2)C3)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is VXFWVBZBZDNEHG-WWNLDDTBSA-N. The full InChI is InChI=1S/C56H74N10O6/c1-5-36-12-14-37(15-13-36)31-58-52(70)47-27-43(67)35-66(47)54(72)49(55(2,3)4)59-51(69)38-16-20-56(21-17-38)29-41(30-56)62-23-18-40(19-24-62)63-22-8-9-39(33-63)53(71)64-25-26-65-42(34-64)32-57-50-46(65)28-45(60-61-50)44-10-6-7-11-48(44)68/h1,6-7,10-15,28,38-43,47,49,67-68H,8-9,16-27,29-35H2,2-4H3,(H,57,61)(H,58,70)(H,59,69)/t38?,39-,41?,42-,43+,47-,49+,56?/m0/s1.

What are the key properties of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 983.27 g/mol, XLogP of 4.60, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[(3S)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-1-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168785776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).