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

C25H32N4O5 — CID 59839777

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1C
InChIInChI=1S/C25H32N4O5/c1-29-21(25(33)34-2)12-15-5-3-6-16(11-15)17-8-9-22(30)18(13-17)14-19(27)23(31)28-20(24(29)32)7-4-10-26/h3,5-6,8-9,11,13,19-21,30H,4,7,10,12,14,26-27H2,1-2H3,(H,28,31)/t19-,20-,21-/m0/s1
InChIKeyVSVRCNLOZFWBEX-ACRUOGEOSA-N
MW468.55 g/mol
LogP0.71
Rot. Bonds4

About 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

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 (PubChem CID 59839777) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59839777
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1C
InChIInChI=1S/C25H32N4O5/c1-29-21(25(33)34-2)12-15-5-3-6-16(11-15)17-8-9-22(30)18(13-17)14-19(27)23(31)28-20(24(29)32)7-4-10-26/h3,5-6,8-9,11,13,19-21,30H,4,7,10,12,14,26-27H2,1-2H3,(H,28,31)/t19-,20-,21-/m0/s1
InChIKeyVSVRCNLOZFWBEX-ACRUOGEOSA-N
XLogP0.71
TPSA147.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1C.
What is the InChIKey of 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?
The InChIKey is VSVRCNLOZFWBEX-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-29-21(25(33)34-2)12-15-5-3-6-16(11-15)17-8-9-22(30)18(13-17)14-19(27)23(31)28-20(24(29)32)7-4-10-26/h3,5-6,8-9,11,13,19-21,30H,4,7,10,12,14,26-27H2,1-2H3,(H,28,31)/t19-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.55 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59839777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).