(11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

C33H41FN6O4 — CID 143062371

IUPAC(11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESCN1C(=O)[C@H](CCCN)NC(=O)C(N)Cc2cc(ccc2OCc2ccccc2)-c2ccc(F)c(c2)CC1C(=O)NCCN
InChIInChI=1S/C33H41FN6O4/c1-40-29(32(42)38-15-14-36)19-24-16-22(9-11-26(24)34)23-10-12-30(44-20-21-6-3-2-4-7-21)25(17-23)18-27(37)31(41)39-28(33(40)43)8-5-13-35/h2-4,6-7,9-12,16-17,27-29H,5,8,13-15,18-20,35-37H2,1H3,(H,38,42)(H,39,41)/t27?,28-,29?/m0/s1
InChIKeyQYQKUQCNQBZEMX-VJPAEBCTSA-N
MW604.73 g/mol
LogP1.62
Rot. Bonds9

About (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

(11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 143062371) has the molecular formula C33H41FN6O4 and a molecular weight of 604.73 g/mol. Its IUPAC name is (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

Compound Name(11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
PubChem CID143062371
Molecular FormulaC33H41FN6O4
Molecular Weight604.73 g/mol
Exact Mass604.32
IUPAC Name(11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESCN1C(=O)[C@H](CCCN)NC(=O)C(N)Cc2cc(ccc2OCc2ccccc2)-c2ccc(F)c(c2)CC1C(=O)NCCN
InChIInChI=1S/C33H41FN6O4/c1-40-29(32(42)38-15-14-36)19-24-16-22(9-11-26(24)34)23-10-12-30(44-20-21-6-3-2-4-7-21)25(17-23)18-27(37)31(41)39-28(33(40)43)8-5-13-35/h2-4,6-7,9-12,16-17,27-29H,5,8,13-15,18-20,35-37H2,1H3,(H,38,42)(H,39,41)/t27?,28-,29?/m0/s1
InChIKeyQYQKUQCNQBZEMX-VJPAEBCTSA-N
XLogP1.62
TPSA165.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.73
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide with MolForge

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Related Compounds

methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
CID 143062359
(8S,11S,14S)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 11444283
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 58868841
methyl (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylate
CID 59839777
(8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
CID 59839961
(8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
CID 143027409
(8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 50939074
methyl (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
CID 58754188
benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
CID 59839937
(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride
CID 173027379
(2S)-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-1-[(8R,11S,14R)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]pyrrolidine-2-carboxamide;tetrahydrochloride
CID 11948005
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
CID 58868901

Frequently Asked Questions

What is the IUPAC name of (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The IUPAC name of (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 143062371) is (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.
What is the SMILES notation for (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The canonical SMILES for (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CN1C(=O)[C@H](CCCN)NC(=O)C(N)Cc2cc(ccc2OCc2ccccc2)-c2ccc(F)c(c2)CC1C(=O)NCCN.
What is the InChIKey of (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The InChIKey is QYQKUQCNQBZEMX-VJPAEBCTSA-N. The full InChI is InChI=1S/C33H41FN6O4/c1-40-29(32(42)38-15-14-36)19-24-16-22(9-11-26(24)34)23-10-12-30(44-20-21-6-3-2-4-7-21)25(17-23)18-27(37)31(41)39-28(33(40)43)8-5-13-35/h2-4,6-7,9-12,16-17,27-29H,5,8,13-15,18-20,35-37H2,1H3,(H,38,42)(H,39,41)/t27?,28-,29?/m0/s1.
What are the key properties of (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
(11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide has a molecular weight of 604.73 g/mol, XLogP of 1.62, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is sourced from PubChem (CID 143062371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).