(8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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

C30H43FN6O5 — CID 58868908

IUPAC(8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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
SMILESCN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(F)c(c2)C[C@H]1C(=O)N[C@H](CCO)CCCN
InChIInChI=1S/C30H43FN6O5/c1-37-26(29(41)35-22(10-13-38)4-2-11-32)17-20-14-18(6-8-23(20)31)19-7-9-27(39)21(15-19)16-24(34)28(40)36-25(30(37)42)5-3-12-33/h6-9,14-15,22,24-26,38-39H,2-5,10-13,16-17,32-34H2,1H3,(H,35,41)(H,36,40)/t22-,24-,25-,26-/m0/s1
InChIKeyURCXINWOAZQVTA-GKXKVECMSA-N
MW586.71 g/mol
LogP0.28
Rot. Bonds10

About (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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

(8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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 (PubChem CID 58868908) has the molecular formula C30H43FN6O5 and a molecular weight of 586.71 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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.

Molecular Properties

Compound Name(8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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
PubChem CID58868908
Molecular FormulaC30H43FN6O5
Molecular Weight586.71 g/mol
Exact Mass586.33
IUPAC Name(8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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
SMILESCN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(F)c(c2)C[C@H]1C(=O)N[C@H](CCO)CCCN
InChIInChI=1S/C30H43FN6O5/c1-37-26(29(41)35-22(10-13-38)4-2-11-32)17-20-14-18(6-8-23(20)31)19-7-9-27(39)21(15-19)16-24(34)28(40)36-25(30(37)42)5-3-12-33/h6-9,14-15,22,24-26,38-39H,2-5,10-13,16-17,32-34H2,1H3,(H,35,41)(H,36,40)/t22-,24-,25-,26-/m0/s1
InChIKeyURCXINWOAZQVTA-GKXKVECMSA-N
XLogP0.28
TPSA197.03 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 50.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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?
The IUPAC name of (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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 58868908) is (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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.
What is the SMILES notation for (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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?
The canonical SMILES for (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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 is CN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(F)c(c2)C[C@H]1C(=O)N[C@H](CCO)CCCN.
What is the InChIKey of (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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?
The InChIKey is URCXINWOAZQVTA-GKXKVECMSA-N. The full InChI is InChI=1S/C30H43FN6O5/c1-37-26(29(41)35-22(10-13-38)4-2-11-32)17-20-14-18(6-8-23(20)31)19-7-9-27(39)21(15-19)16-24(34)28(40)36-25(30(37)42)5-3-12-33/h6-9,14-15,22,24-26,38-39H,2-5,10-13,16-17,32-34H2,1H3,(H,35,41)(H,36,40)/t22-,24-,25-,26-/m0/s1.
What are the key properties of (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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?
(8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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 has a molecular weight of 586.71 g/mol, XLogP of 0.28, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-amino-N-[(3S)-6-amino-1-hydroxyhexan-3-yl]-11-(3-aminopropyl)-5-fluoro-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 is sourced from PubChem (CID 58868908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).