[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid

C54H69N10O7P — CID 170613147

About [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid

[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid (PubChem CID 170613147) has the molecular formula C54H69N10O7P and a molecular weight of 1001.18 g/mol. Its IUPAC name is [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid
• PubChem CID: 170613147
• Molecular Formula: C54H69N10O7P
• Molecular Weight: 1001.18 g/mol
• Exact Mass: 1000.51
• IUPAC Name: [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid
• SMILES: C#Cc1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)N2CC3(CC(N4CCC(c5cnc(N6CCc7[nH]c(N)c(/C=C(\N)c8ccccc8O)c7C6C)c(P(=O)(O)O)c5)CC4)C3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H69N10O7P/c1-7-34-14-16-35(17-15-34)32(2)58-50(66)43-12-10-21-64(43)51(67)47(53(4,5)6)60-52(68)62-30-54(31-62)27-38(28-54)61-22-18-36(19-23-61)37-25-45(72(69,70)71)49(57-29-37)63-24-20-42-46(33(63)3)40(48(56)59-42)26-41(55)39-11-8-9-13-44(39)65/h1,8-9,11,13-17,25-26,29,32-33,36,38,43,47,59,65H,10,12,18-24,27-28,30-31,55-56H2,2-6H3,(H,58,66)(H,60,68)(H2,69,70,71)/b41-26-
• InChIKey: QDTPVLVQMYVLQR-ZLMSITSKSA-N
• XLogP: 5.70
• TPSA: 246.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.18
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid?

The IUPAC name of [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid (CID 170613147) is [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid.

What is the SMILES notation for [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid?

The canonical SMILES for [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid is C#Cc1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)N2CC3(CC(N4CCC(c5cnc(N6CCc7[nH]c(N)c(/C=C(\N)c8ccccc8O)c7C6C)c(P(=O)(O)O)c5)CC4)C3)C2)C(C)(C)C)cc1.

What is the InChIKey of [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid?

The InChIKey is QDTPVLVQMYVLQR-ZLMSITSKSA-N. The full InChI is InChI=1S/C54H69N10O7P/c1-7-34-14-16-35(17-15-34)32(2)58-50(66)43-12-10-21-64(43)51(67)47(53(4,5)6)60-52(68)62-30-54(31-62)27-38(28-54)61-22-18-36(19-23-61)37-25-45(72(69,70)71)49(57-29-37)63-24-20-42-46(33(63)3)40(48(56)59-42)26-41(55)39-11-8-9-13-44(39)65/h1,8-9,11,13-17,25-26,29,32-33,36,38,43,47,59,65H,10,12,18-24,27-28,30-31,55-56H2,2-6H3,(H,58,66)(H,60,68)(H2,69,70,71)/b41-26-.

What are the key properties of [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid?

[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid has a molecular weight of 1001.18 g/mol, XLogP of 5.70, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-5-[1-[2-[[1-[2-[1-(4-ethynylphenyl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-3-pyridinyl]phosphonic acid is sourced from PubChem (CID 170613147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).