14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

C27H37N7O5 — CID 143299605

IUPAC14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
SMILESNCCCC(N)CNC(=O)CNC(=O)C1Cc2cccc(c2)-c2ccc(O)c(c2)CC(N)C(=O)NCC(=O)N1
InChIInChI=1S/C27H37N7O5/c28-8-2-5-20(29)13-31-24(36)14-33-27(39)22-10-16-3-1-4-17(9-16)18-6-7-23(35)19(11-18)12-21(30)26(38)32-15-25(37)34-22/h1,3-4,6-7,9,11,20-22,35H,2,5,8,10,12-15,28-30H2,(H,31,36)(H,32,38)(H,33,39)(H,34,37)
InChIKeyTXYOPKYSJCJFHQ-UHFFFAOYSA-N
MW539.64 g/mol
LogP-1.62
Rot. Bonds8

About 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (PubChem CID 143299605) has the molecular formula C27H37N7O5 and a molecular weight of 539.64 g/mol. Its IUPAC name is 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide.

Molecular Properties

Compound Name14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
PubChem CID143299605
Molecular FormulaC27H37N7O5
Molecular Weight539.64 g/mol
Exact Mass539.29
IUPAC Name14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
SMILESNCCCC(N)CNC(=O)CNC(=O)C1Cc2cccc(c2)-c2ccc(O)c(c2)CC(N)C(=O)NCC(=O)N1
InChIInChI=1S/C27H37N7O5/c28-8-2-5-20(29)13-31-24(36)14-33-27(39)22-10-16-3-1-4-17(9-16)18-6-7-23(35)19(11-18)12-21(30)26(38)32-15-25(37)34-22/h1,3-4,6-7,9,11,20-22,35H,2,5,8,10,12-15,28-30H2,(H,31,36)(H,32,38)(H,33,39)(H,34,37)
InChIKeyTXYOPKYSJCJFHQ-UHFFFAOYSA-N
XLogP-1.62
TPSA214.69 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 5-1.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?
The IUPAC name of 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (CID 143299605) is 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide.
What is the SMILES notation for 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?
The canonical SMILES for 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is NCCCC(N)CNC(=O)CNC(=O)C1Cc2cccc(c2)-c2ccc(O)c(c2)CC(N)C(=O)NCC(=O)N1.
What is the InChIKey of 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?
The InChIKey is TXYOPKYSJCJFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O5/c28-8-2-5-20(29)13-31-24(36)14-33-27(39)22-10-16-3-1-4-17(9-16)18-6-7-23(35)19(11-18)12-21(30)26(38)32-15-25(37)34-22/h1,3-4,6-7,9,11,20-22,35H,2,5,8,10,12-15,28-30H2,(H,31,36)(H,32,38)(H,33,39)(H,34,37).
What are the key properties of 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?
14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide has a molecular weight of 539.64 g/mol, XLogP of -1.62, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-amino-N-[2-(2,5-diaminopentylamino)-2-oxoethyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is sourced from PubChem (CID 143299605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).