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

C24H30N4O6 — CID 58754188

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1
InChIInChI=1S/C24H30N4O6/c1-34-24(33)19-12-16-10-14(5-7-21(16)30)13-4-6-20(29)15(9-13)11-17(26)22(31)27-18(3-2-8-25)23(32)28-19/h4-7,9-10,17-19,29-30H,2-3,8,11-12,25-26H2,1H3,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1
InChIKeyXGYFSZXYGFDRJP-FHWLQOOXSA-N
MW470.53 g/mol
LogP0.07
Rot. Bonds4

About 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

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 (PubChem CID 58754188) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID58754188
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1
InChIInChI=1S/C24H30N4O6/c1-34-24(33)19-12-16-10-14(5-7-21(16)30)13-4-6-20(29)15(9-13)11-17(26)22(31)27-18(3-2-8-25)23(32)28-19/h4-7,9-10,17-19,29-30H,2-3,8,11-12,25-26H2,1H3,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1
InChIKeyXGYFSZXYGFDRJP-FHWLQOOXSA-N
XLogP0.07
TPSA177.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane
CID 160741535
(8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-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
CID 15975525
(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-5,17-dihydroxy-N-[2-(methylamino)ethyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 59859788
(8S,11S,14R)-14-amino-11-(3-aminopropyl)-N-[(2S)-2,4-diaminobutyl]-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
CID 21457598
(8S,11S)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-N-(pyrrolidin-2-ylmethyl)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 143027363
(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
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-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
CID 11296213
(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
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-[5-amino-1-(2-aminoethylamino)-1-oxopentan-3-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 50938695
(8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-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
CID 50938823
(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-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;tetrahydrochloride
CID 50939317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is XGYFSZXYGFDRJP-FHWLQOOXSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-34-24(33)19-12-16-10-14(5-7-21(16)30)13-4-6-20(29)15(9-13)11-17(26)22(31)27-18(3-2-8-25)23(32)28-19/h4-7,9-10,17-19,29-30H,2-3,8,11-12,25-26H2,1H3,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.53 g/mol, XLogP of 0.07, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58754188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).