12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid

C65H98F9N21O15 — CID 174098954

IUPAC12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid
SMILESCc1cc(C(F)(F)F)nc(OCc2cn(CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC/N=C/C(COc3nc(N)cc(C(F)(F)F)n3)=NN)(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc3nc(N)cc(C(F)(F)F)n3)NC(=O)CCCCCCCCCCC(=O)O)nn2)n1
InChIInChI=1S/C65H98F9N21O15/c1-45-36-49(63(66,67)68)85-59(84-45)110-44-48-41-95(93-92-48)23-29-107-35-33-105-27-21-83-56(98)14-17-62(90-57(99)10-8-6-4-2-3-5-7-9-11-58(100)101,15-12-54(96)81-19-25-103-31-30-102-24-18-80-39-47(91-78)43-109-61-87-51(65(72,73)74)38-53(77)89-61)16-13-55(97)82-20-26-104-32-34-106-28-22-94(79)40-46(75)42-108-60-86-50(64(69,70)71)37-52(76)88-60/h36-41H,2-35,42-44,75,78-79H2,1H3,(H,81,96)(H,82,97)(H,83,98)(H,90,99)(H,100,101)(H2,76,86,88)(H2,77,87,89)/b46-40-,80-39+,91-47?
InChIKeyCDMPDOALQHIFRM-JNHAGYRHSA-N
MW1584.61 g/mol
LogP3.91
Rot. Bonds59

About 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid

12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid (PubChem CID 174098954) has the molecular formula C65H98F9N21O15 and a molecular weight of 1584.61 g/mol. Its IUPAC name is 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid.

Molecular Properties

Compound Name12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid
PubChem CID174098954
Molecular FormulaC65H98F9N21O15
Molecular Weight1584.61 g/mol
Exact Mass1583.74
IUPAC Name12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid
SMILESCc1cc(C(F)(F)F)nc(OCc2cn(CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC/N=C/C(COc3nc(N)cc(C(F)(F)F)n3)=NN)(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc3nc(N)cc(C(F)(F)F)n3)NC(=O)CCCCCCCCCCC(=O)O)nn2)n1
InChIInChI=1S/C65H98F9N21O15/c1-45-36-49(63(66,67)68)85-59(84-45)110-44-48-41-95(93-92-48)23-29-107-35-33-105-27-21-83-56(98)14-17-62(90-57(99)10-8-6-4-2-3-5-7-9-11-58(100)101,15-12-54(96)81-19-25-103-31-30-102-24-18-80-39-47(91-78)43-109-61-87-51(65(72,73)74)38-53(77)89-61)16-13-55(97)82-20-26-104-32-34-106-28-22-94(79)40-46(75)42-108-60-86-50(64(69,70)71)37-52(76)88-60/h36-41H,2-35,42-44,75,78-79H2,1H3,(H,81,96)(H,82,97)(H,83,98)(H,90,99)(H,100,101)(H2,76,86,88)(H2,77,87,89)/b46-40-,80-39+,91-47?
InChIKeyCDMPDOALQHIFRM-JNHAGYRHSA-N
XLogP3.91
TPSA502.88 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds59
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.61
LogP ≤ 53.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid
CID 169018933
12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-7-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[(Z)-2-amino-3-[4-(methylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid
CID 170099057
N,N'-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide
CID 171569146

Frequently Asked Questions

What is the IUPAC name of 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?
The IUPAC name of 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid (CID 174098954) is 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid.
What is the SMILES notation for 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?
The canonical SMILES for 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid is Cc1cc(C(F)(F)F)nc(OCc2cn(CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC/N=C/C(COc3nc(N)cc(C(F)(F)F)n3)=NN)(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc3nc(N)cc(C(F)(F)F)n3)NC(=O)CCCCCCCCCCC(=O)O)nn2)n1.
What is the InChIKey of 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?
The InChIKey is CDMPDOALQHIFRM-JNHAGYRHSA-N. The full InChI is InChI=1S/C65H98F9N21O15/c1-45-36-49(63(66,67)68)85-59(84-45)110-44-48-41-95(93-92-48)23-29-107-35-33-105-27-21-83-56(98)14-17-62(90-57(99)10-8-6-4-2-3-5-7-9-11-58(100)101,15-12-54(96)81-19-25-103-31-30-102-24-18-80-39-47(91-78)43-109-61-87-51(65(72,73)74)38-53(77)89-61)16-13-55(97)82-20-26-104-32-34-106-28-22-94(79)40-46(75)42-108-60-86-50(64(69,70)71)37-52(76)88-60/h36-41H,2-35,42-44,75,78-79H2,1H3,(H,81,96)(H,82,97)(H,83,98)(H,90,99)(H,100,101)(H2,76,86,88)(H2,77,87,89)/b46-40-,80-39+,91-47?.
What are the key properties of 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?
12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid has a molecular weight of 1584.61 g/mol, XLogP of 3.91, 59 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]oxy-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 174098954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).