2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid

C64H62N2O4S2 — CID 58535256

About 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid

2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid (PubChem CID 58535256) has the molecular formula C64H62N2O4S2 and a molecular weight of 987.34 g/mol. Its IUPAC name is 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid
• PubChem CID: 58535256
• Molecular Formula: C64H62N2O4S2
• Molecular Weight: 987.34 g/mol
• Exact Mass: 986.42
• IUPAC Name: 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid
• SMILES: CC(C)(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4c(Sc5ccccc5)cc5c6c(cc(Sc7ccccc7)c(c7cccc2c73)c64)C(=O)N(CC(=O)O)C5=O)cc1
• InChI: InChI=1S/C64H62N2O4S2/c1-61(2,3)37-63(7,8)39-24-28-41(29-25-39)66(42-30-26-40(27-31-42)64(9,10)38-62(4,5)6)50-33-32-47-54-45(50)22-17-23-46(54)56-51(71-43-18-13-11-14-19-43)34-48-55-49(60(70)65(59(48)69)36-53(67)68)35-52(57(47)58(55)56)72-44-20-15-12-16-21-44/h11-35H,36-38H2,1-10H3,(H,67,68)
• InChIKey: FLLWHVMLOJJRQO-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.34
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid?

The IUPAC name of 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid (CID 58535256) is 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid.

What is the SMILES notation for 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid?

The canonical SMILES for 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid is CC(C)(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4c(Sc5ccccc5)cc5c6c(cc(Sc7ccccc7)c(c7cccc2c73)c64)C(=O)N(CC(=O)O)C5=O)cc1.

What is the InChIKey of 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid?

The InChIKey is FLLWHVMLOJJRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62N2O4S2/c1-61(2,3)37-63(7,8)39-24-28-41(29-25-39)66(42-30-26-40(27-31-42)64(9,10)38-62(4,5)6)50-33-32-47-54-45(50)22-17-23-46(54)56-51(71-43-18-13-11-14-19-43)34-48-55-49(60(70)65(59(48)69)36-53(67)68)35-52(57(47)58(55)56)72-44-20-15-12-16-21-44/h11-35H,36-38H2,1-10H3,(H,67,68).

What are the key properties of 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid?

2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid has a molecular weight of 987.34 g/mol, XLogP of 17.62, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15,17-dioxo-12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]acetic acid is sourced from PubChem (CID 58535256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).