N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide

C126H178N15O22P3 — CID 160849317

IUPACN-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide
SMILESCC[C@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc5ccc6cccc7ccc4c5c67)c(=O)[nH]c3=O)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@H]1C2OC[C@@]1(CC)O[C@H]2n1cc(C#CCNC(=O)CCCCCCCCCCC)c(=O)[nH]c1=O)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@H]1C2OC[C@@]1(CC)O[C@H]2n1cc(C#CCNC(=O)O[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c(=O)[nH]c1=O)N(C(C)C)C(C)C
InChIInChI=1S/C51H80N5O8P.C40H42N5O7P.C35H56N5O7P/c1-12-51-31-60-43(44(51)64-65(61-28-27-52-11)56(33(4)5)34(6)7)46(63-51)55-30-36(45(57)54-47(55)58)17-14-26-53-48(59)62-38-22-24-49(9)37(29-38)18-19-39-41-21-20-40(35(8)16-13-15-32(2)3)50(41,10)25-23-42(39)49;1-6-40-23-49-34(35(40)52-53(50-21-9-19-41)45(24(2)3)25(4)5)38(51-40)44-22-29(36(46)43-39(44)48)12-8-20-42-37(47)31-18-16-28-14-13-26-10-7-11-27-15-17-30(31)33(28)32(26)27;1-8-10-11-12-13-14-15-16-17-20-29(41)37-21-18-19-28-24-39(34(43)38-32(28)42)33-30-31(35(9-2,46-33)25-44-30)47-48(45-23-22-36-7)40(26(3)4)27(5)6/h30,32-35,37-44,46H,12-13,15-16,18-29,31H2,1-10H3,(H,53,59)(H,54,57,58);7,10-11,13-18,22,24-25,34-35,38H,6,9,20-21,23H2,1-5H3,(H,42,47)(H,43,46,48);24,26-27,30-31,33H,8-17,20-23,25H2,1-6H3,(H,37,41)(H,38,42,43)/t35?,37?,38-,39-,40+,41-,42-,43?,44-,46+,49-,50+,51+,65?;34?,35-,38+,40+,53?;30?,31-,33+,35+,48?/m000/s1
InChIKeySJAYFAKVGAMHJM-RREAZLDFSA-N
MW2347.81 g/mol
LogP21.47
Rot. Bonds50

About N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide

N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide (PubChem CID 160849317) has the molecular formula C126H178N15O22P3 and a molecular weight of 2347.81 g/mol. Its IUPAC name is N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide.

Molecular Properties

Compound NameN-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide
PubChem CID160849317
Molecular FormulaC126H178N15O22P3
Molecular Weight2347.81 g/mol
Exact Mass2346.25
IUPAC NameN-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide
SMILESCC[C@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc5ccc6cccc7ccc4c5c67)c(=O)[nH]c3=O)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@H]1C2OC[C@@]1(CC)O[C@H]2n1cc(C#CCNC(=O)CCCCCCCCCCC)c(=O)[nH]c1=O)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@H]1C2OC[C@@]1(CC)O[C@H]2n1cc(C#CCNC(=O)O[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c(=O)[nH]c1=O)N(C(C)C)C(C)C
InChIInChI=1S/C51H80N5O8P.C40H42N5O7P.C35H56N5O7P/c1-12-51-31-60-43(44(51)64-65(61-28-27-52-11)56(33(4)5)34(6)7)46(63-51)55-30-36(45(57)54-47(55)58)17-14-26-53-48(59)62-38-22-24-49(9)37(29-38)18-19-39-41-21-20-40(35(8)16-13-15-32(2)3)50(41,10)25-23-42(39)49;1-6-40-23-49-34(35(40)52-53(50-21-9-19-41)45(24(2)3)25(4)5)38(51-40)44-22-29(36(46)43-39(44)48)12-8-20-42-37(47)31-18-16-28-14-13-26-10-7-11-27-15-17-30(31)33(28)32(26)27;1-8-10-11-12-13-14-15-16-17-20-29(41)37-21-18-19-28-24-39(34(43)38-32(28)42)33-30-31(35(9-2,46-33)25-44-30)47-48(45-23-22-36-7)40(26(3)4)27(5)6/h30,32-35,37-44,46H,12-13,15-16,18-29,31H2,1-10H3,(H,53,59)(H,54,57,58);7,10-11,13-18,22,24-25,34-35,38H,6,9,20-21,23H2,1-5H3,(H,42,47)(H,43,46,48);24,26-27,30-31,33H,8-17,20-23,25H2,1-6H3,(H,37,41)(H,38,42,43)/t35?,37?,38-,39-,40+,41-,42-,43?,44-,46+,49-,50+,51+,65?;34?,35-,38+,40+,53?;30?,31-,33+,35+,48?/m000/s1
InChIKeySJAYFAKVGAMHJM-RREAZLDFSA-N
XLogP21.47
TPSA414.10 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds50
Heavy Atoms166
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002347.81
LogP ≤ 521.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide?
The IUPAC name of N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide (CID 160849317) is N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide.
What is the SMILES notation for N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide?
The canonical SMILES for N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide is CC[C@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc5ccc6cccc7ccc4c5c67)c(=O)[nH]c3=O)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@H]1C2OC[C@@]1(CC)O[C@H]2n1cc(C#CCNC(=O)CCCCCCCCCCC)c(=O)[nH]c1=O)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@H]1C2OC[C@@]1(CC)O[C@H]2n1cc(C#CCNC(=O)O[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c(=O)[nH]c1=O)N(C(C)C)C(C)C.
What is the InChIKey of N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide?
The InChIKey is SJAYFAKVGAMHJM-RREAZLDFSA-N. The full InChI is InChI=1S/C51H80N5O8P.C40H42N5O7P.C35H56N5O7P/c1-12-51-31-60-43(44(51)64-65(61-28-27-52-11)56(33(4)5)34(6)7)46(63-51)55-30-36(45(57)54-47(55)58)17-14-26-53-48(59)62-38-22-24-49(9)37(29-38)18-19-39-41-21-20-40(35(8)16-13-15-32(2)3)50(41,10)25-23-42(39)49;1-6-40-23-49-34(35(40)52-53(50-21-9-19-41)45(24(2)3)25(4)5)38(51-40)44-22-29(36(46)43-39(44)48)12-8-20-42-37(47)31-18-16-28-14-13-26-10-7-11-27-15-17-30(31)33(28)32(26)27;1-8-10-11-12-13-14-15-16-17-20-29(41)37-21-18-19-28-24-39(34(43)38-32(28)42)33-30-31(35(9-2,46-33)25-44-30)47-48(45-23-22-36-7)40(26(3)4)27(5)6/h30,32-35,37-44,46H,12-13,15-16,18-29,31H2,1-10H3,(H,53,59)(H,54,57,58);7,10-11,13-18,22,24-25,34-35,38H,6,9,20-21,23H2,1-5H3,(H,42,47)(H,43,46,48);24,26-27,30-31,33H,8-17,20-23,25H2,1-6H3,(H,37,41)(H,38,42,43)/t35?,37?,38-,39-,40+,41-,42-,43?,44-,46+,49-,50+,51+,65?;34?,35-,38+,40+,53?;30?,31-,33+,35+,48?/m000/s1.
What are the key properties of N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide?
N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide has a molecular weight of 2347.81 g/mol, XLogP of 21.47, 50 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide is sourced from PubChem (CID 160849317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).