N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide

C33H41FN8O6 — CID 172620165

IUPACN-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCOCC1CCCCN1C/C(N)=C/N(N)Cc1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O
InChIInChI=1S/C33H41FN8O6/c1-18-7-21-23(13-41(36)12-19(35)11-40-6-4-3-5-20(40)15-47-17-38-29(43)10-37-2)24-14-42-28(30(24)39-27(21)9-26(18)34)8-22-25(32(42)45)16-48-33(46)31(22)44/h7-9,12,20,31,37,44H,3-6,10-11,13-17,35-36H2,1-2H3,(H,38,43)/b19-12-
InChIKeyXMHRIMSXLDGHGE-UNOMPAQXSA-N
MW664.74 g/mol
LogP0.60
Rot. Bonds11

About N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide

N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide (PubChem CID 172620165) has the molecular formula C33H41FN8O6 and a molecular weight of 664.74 g/mol. Its IUPAC name is N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide
PubChem CID172620165
Molecular FormulaC33H41FN8O6
Molecular Weight664.74 g/mol
Exact Mass664.31
IUPAC NameN-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCOCC1CCCCN1C/C(N)=C/N(N)Cc1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O
InChIInChI=1S/C33H41FN8O6/c1-18-7-21-23(13-41(36)12-19(35)11-40-6-4-3-5-20(40)15-47-17-38-29(43)10-37-2)24-14-42-28(30(24)39-27(21)9-26(18)34)8-22-25(32(42)45)16-48-33(46)31(22)44/h7-9,12,20,31,37,44H,3-6,10-11,13-17,35-36H2,1-2H3,(H,38,43)/b19-12-
InChIKeyXMHRIMSXLDGHGE-UNOMPAQXSA-N
XLogP0.60
TPSA190.30 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.74
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

10-[[amino-[(Z)-2-amino-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]prop-1-enyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane
CID 172619944
10-[[amino-[(Z)-2,5-diaminopent-1-enyl]amino]methyl]-19-hydroxy-6,7-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172620083
6-fluoro-19-hydroxy-7-methyl-10-[2-(methylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170276811
(19S)-10-(4-aminobutyl)-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170276776
2-amino-N-[3-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethyl]acetamide
CID 170280812
(19S)-6-fluoro-19-hydroxy-7-methyl-10-[2-(propylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170276838
2-amino-N-[[2-[[(23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]acetamide
CID 174358446
2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171559085
2-(tert-butylamino)-N-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]acetamide
CID 166997989
[12-[[amino-[(Z)-2-amino-2-[2-[[2-(methylamino)acetyl]amino]-3-pyridinyl]ethenyl]amino]methyl]-7-ethyl-3-fluoro-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 172620025
[12-[[amino-[(Z)-2-amino-3-[(2-aminoacetyl)amino]-3-methylbut-1-enyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 172619933
N-[(10-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)methyl]-2-hydroxyacetamide
CID 156842082

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide?
The IUPAC name of N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide (CID 172620165) is N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide is CNCC(=O)NCOCC1CCCCN1C/C(N)=C/N(N)Cc1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O.
What is the InChIKey of N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide?
The InChIKey is XMHRIMSXLDGHGE-UNOMPAQXSA-N. The full InChI is InChI=1S/C33H41FN8O6/c1-18-7-21-23(13-41(36)12-19(35)11-40-6-4-3-5-20(40)15-47-17-38-29(43)10-37-2)24-14-42-28(30(24)39-27(21)9-26(18)34)8-22-25(32(42)45)16-48-33(46)31(22)44/h7-9,12,20,31,37,44H,3-6,10-11,13-17,35-36H2,1-2H3,(H,38,43)/b19-12-.
What are the key properties of N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide?
N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide has a molecular weight of 664.74 g/mol, XLogP of 0.60, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 172620165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).