3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile

C46H51N6O7P — CID 10212910

IUPAC3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCOCCN1C(=O)c2ccc3c4c(N5CCCC5)cc5c6c(ccc(c7c(N8CCCC8)cc(c2c37)C1=O)c64)C(=O)N(C)C5=O
InChIInChI=1S/C46H51N6O7P/c1-27(2)52(28(3)4)60(58-21-10-15-47)59-24-23-57-22-20-51-45(55)32-14-12-30-39-35(49-16-6-7-17-49)25-33-37-31(43(53)48(5)44(33)54)13-11-29(41(37)39)40-36(50-18-8-9-19-50)26-34(46(51)56)38(32)42(30)40/h11-14,25-28H,6-10,16-24H2,1-5H3
InChIKeyLIAOZFQBEJGRLJ-UHFFFAOYSA-N
MW830.92 g/mol
LogP8.07
Rot. Bonds15

About 3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile (PubChem CID 10212910) has the molecular formula C46H51N6O7P and a molecular weight of 830.92 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile
PubChem CID10212910
Molecular FormulaC46H51N6O7P
Molecular Weight830.92 g/mol
Exact Mass830.36
IUPAC Name3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCOCCN1C(=O)c2ccc3c4c(N5CCCC5)cc5c6c(ccc(c7c(N8CCCC8)cc(c2c37)C1=O)c64)C(=O)N(C)C5=O
InChIInChI=1S/C46H51N6O7P/c1-27(2)52(28(3)4)60(58-21-10-15-47)59-24-23-57-22-20-51-45(55)32-14-12-30-39-35(49-16-6-7-17-49)25-33-37-31(43(53)48(5)44(33)54)13-11-29(41(37)39)40-36(50-18-8-9-19-50)26-34(46(51)56)38(32)42(30)40/h11-14,25-28H,6-10,16-24H2,1-5H3
InChIKeyLIAOZFQBEJGRLJ-UHFFFAOYSA-N
XLogP8.07
TPSA135.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.92
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile (CID 10212910) is 3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OCCOCCN1C(=O)c2ccc3c4c(N5CCCC5)cc5c6c(ccc(c7c(N8CCCC8)cc(c2c37)C1=O)c64)C(=O)N(C)C5=O.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile?
The InChIKey is LIAOZFQBEJGRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N6O7P/c1-27(2)52(28(3)4)60(58-21-10-15-47)59-24-23-57-22-20-51-45(55)32-14-12-30-39-35(49-16-6-7-17-49)25-33-37-31(43(53)48(5)44(33)54)13-11-29(41(37)39)40-36(50-18-8-9-19-50)26-34(46(51)56)38(32)42(30)40/h11-14,25-28H,6-10,16-24H2,1-5H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile has a molecular weight of 830.92 g/mol, XLogP of 8.07, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[2-[2-(18-methyl-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl)ethoxy]ethoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 10212910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).