[(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate

[(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate (PubChem CID 162473747) has the molecular formula C102H137N19O20 and a molecular weight of 1949.33 g/mol. Its IUPAC name is [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate.

Molecular Properties

Compound Name	[(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate
PubChem CID	162473747
Molecular Formula	C102H137N19O20
Molecular Weight	1949.33 g/mol
Exact Mass	1948.03
IUPAC Name	[(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate
SMILES	COC1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CC[C@@H](OC(=O)NCCOCCC(=O)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C(=O)N7CCc8cc(Cn9nc(-c%10ccc%11oc(N)nc%11c%10)c%10c(N)ncnc%109)ccc8C7)cn6)CC5)CC4)nc3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)C(C)C[C@H](C)/C=C\C=C/C=C\1C
InChI	InChI=1S/C102H137N19O20/c1-62-16-12-11-13-17-63(2)82(133-8)52-76-24-19-68(7)102(132,141-76)92(127)96(129)120-31-15-14-18-78(120)97(130)138-83(53-79(122)64(3)47-67(6)90(126)91(135-10)89(125)66(5)46-62)65(4)48-69-21-25-81(84(50-69)134-9)140-101(131)105-30-44-136-42-28-85(123)106-54-71-55-107-99(108-56-71)118-39-37-116(38-40-118)86(124)29-43-137-45-41-115-33-35-117(36-34-115)100-109-57-75(58-110-100)95(128)119-32-27-72-49-70(20-22-74(72)60-119)59-121-94-87(93(103)111-61-112-94)88(114-121)73-23-26-80-77(51-73)113-98(104)139-80/h11-13,16-17,20,22-23,26,47,49,51,55-58,61-62,64-66,68-69,76,78,81-84,90-91,126,132H,14-15,18-19,21,24-25,27-46,48,50,52-54,59-60H2,1-10H3,(H2,104,113)(H,105,131)(H,106,123)(H2,103,111,112)/b13-11-,16-12-,63-17-,67-47-/t62-,64-,65-,66?,68-,69?,76+,78+,81-,82?,83+,84-,90-,91+,102-/m1/s1
InChIKey	PZIPSFMQVGCUBV-CIWFTZNCSA-N
XLogP	8.45
TPSA	484.66 Å²
H-Bond Donors	6
H-Bond Acceptors	34
Rotatable Bonds	27
Heavy Atoms	141
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1949.33
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate?

The IUPAC name of [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate (CID 162473747) is [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate.

What is the SMILES notation for [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate?

The canonical SMILES for [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate is COC1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CC[C@@H](OC(=O)NCCOCCC(=O)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C(=O)N7CCc8cc(Cn9nc(-c%10ccc%11oc(N)nc%11c%10)c%10c(N)ncnc%109)ccc8C7)cn6)CC5)CC4)nc3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)C(C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate?

The InChIKey is PZIPSFMQVGCUBV-CIWFTZNCSA-N. The full InChI is InChI=1S/C102H137N19O20/c1-62-16-12-11-13-17-63(2)82(133-8)52-76-24-19-68(7)102(132,141-76)92(127)96(129)120-31-15-14-18-78(120)97(130)138-83(53-79(122)64(3)47-67(6)90(126)91(135-10)89(125)66(5)46-62)65(4)48-69-21-25-81(84(50-69)134-9)140-101(131)105-30-44-136-42-28-85(123)106-54-71-55-107-99(108-56-71)118-39-37-116(38-40-118)86(124)29-43-137-45-41-115-33-35-117(36-34-115)100-109-57-75(58-110-100)95(128)119-32-27-72-49-70(20-22-74(72)60-119)59-121-94-87(93(103)111-61-112-94)88(114-121)73-23-26-80-77(51-73)113-98(104)139-80/h11-13,16-17,20,22-23,26,47,49,51,55-58,61-62,64-66,68-69,76,78,81-84,90-91,126,132H,14-15,18-19,21,24-25,27-46,48,50,52-54,59-60H2,1-10H3,(H2,104,113)(H,105,131)(H,106,123)(H2,103,111,112)/b13-11-,16-12-,63-17-,67-47-/t62-,64-,65-,66?,68-,69?,76+,78+,81-,82?,83+,84-,90-,91+,102-/m1/s1.

What are the key properties of [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate?

Where does this data come from?

All data for [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[3-[[2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methylamino]-3-oxopropoxy]ethyl]carbamate is sourced from PubChem (CID 162473747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).