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

C25H33FN6O5 — CID 11364327

IUPAC(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESNCCNC(=O)[C@@H]1Cc2cc(ccc2F)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1
InChIInChI=1S/C25H33FN6O5/c26-18-3-1-13-7-15(18)10-20(24(36)30-6-5-27)32-25(37)21(11-17(33)12-28)31-23(35)19(29)9-16-8-14(13)2-4-22(16)34/h1-4,7-8,17,19-21,33-34H,5-6,9-12,27-29H2,(H,30,36)(H,31,35)(H,32,37)/t17-,19+,20+,21+/m1/s1
InChIKeyRQSMQHMLKSYAEK-HZEGPAAWSA-N
MW516.57 g/mol
LogP-1.62
Rot. Bonds6

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

(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 11364327) has the molecular formula C25H33FN6O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
PubChem CID11364327
Molecular FormulaC25H33FN6O5
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESNCCNC(=O)[C@@H]1Cc2cc(ccc2F)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1
InChIInChI=1S/C25H33FN6O5/c26-18-3-1-13-7-15(18)10-20(24(36)30-6-5-27)32-25(37)21(11-17(33)12-28)31-23(35)19(29)9-16-8-14(13)2-4-22(16)34/h1-4,7-8,17,19-21,33-34H,5-6,9-12,27-29H2,(H,30,36)(H,31,35)(H,32,37)/t17-,19+,20+,21+/m1/s1
InChIKeyRQSMQHMLKSYAEK-HZEGPAAWSA-N
XLogP-1.62
TPSA205.82 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 5-1.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The IUPAC name of (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 11364327) is (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-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 (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The canonical SMILES for (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is NCCNC(=O)[C@@H]1Cc2cc(ccc2F)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1.
What is the InChIKey of (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The InChIKey is RQSMQHMLKSYAEK-HZEGPAAWSA-N. The full InChI is InChI=1S/C25H33FN6O5/c26-18-3-1-13-7-15(18)10-20(24(36)30-6-5-27)32-25(37)21(11-17(33)12-28)31-23(35)19(29)9-16-8-14(13)2-4-22(16)34/h1-4,7-8,17,19-21,33-34H,5-6,9-12,27-29H2,(H,30,36)(H,31,35)(H,32,37)/t17-,19+,20+,21+/m1/s1.
What are the key properties of (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-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 516.57 g/mol, XLogP of -1.62, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-[(2R)-3-amino-2-hydroxypropyl]-5-fluoro-17-hydroxy-10,13-dioxo-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 11364327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).