[10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate

C41H72N6O6S2 — CID 163133794

IUPAC[10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate
SMILESCC(=O)OC1CCC2CC(CN3CC(CC4CCNC(N)C4)(CCNC(N)=NCSSCCCCCCC(O)C1)CC3=O)C(O)C1OC3CCCC3CCC21
InChIInChI=1S/C41H72N6O6S2/c1-27(48)52-33-12-10-30-20-31(38(51)39-34(30)13-11-29-7-6-9-35(29)53-39)24-47-25-41(23-37(47)50,22-28-14-16-44-36(42)19-28)15-17-45-40(43)46-26-55-54-18-5-3-2-4-8-32(49)21-33/h28-36,38-39,44,49,51H,2-26,42H2,1H3,(H3,43,45,46)
InChIKeyNIOFNIBJFFDLAR-UHFFFAOYSA-N
MW809.20 g/mol
LogP4.90
Rot. Bonds3

About [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate

[10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate (PubChem CID 163133794) has the molecular formula C41H72N6O6S2 and a molecular weight of 809.20 g/mol. Its IUPAC name is [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate.

Molecular Properties

Compound Name[10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate
PubChem CID163133794
Molecular FormulaC41H72N6O6S2
Molecular Weight809.20 g/mol
Exact Mass808.50
IUPAC Name[10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate
SMILESCC(=O)OC1CCC2CC(CN3CC(CC4CCNC(N)C4)(CCNC(N)=NCSSCCCCCCC(O)C1)CC3=O)C(O)C1OC3CCCC3CCC21
InChIInChI=1S/C41H72N6O6S2/c1-27(48)52-33-12-10-30-20-31(38(51)39-34(30)13-11-29-7-6-9-35(29)53-39)24-47-25-41(23-37(47)50,22-28-14-16-44-36(42)19-28)15-17-45-40(43)46-26-55-54-18-5-3-2-4-8-32(49)21-33/h28-36,38-39,44,49,51H,2-26,42H2,1H3,(H3,43,45,46)
InChIKeyNIOFNIBJFFDLAR-UHFFFAOYSA-N
XLogP4.90
TPSA184.76 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.20
LogP ≤ 54.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
The IUPAC name of [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate (CID 163133794) is [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate.
What is the SMILES notation for [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
The canonical SMILES for [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate is CC(=O)OC1CCC2CC(CN3CC(CC4CCNC(N)C4)(CCNC(N)=NCSSCCCCCCC(O)C1)CC3=O)C(O)C1OC3CCCC3CCC21.
What is the InChIKey of [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
The InChIKey is NIOFNIBJFFDLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72N6O6S2/c1-27(48)52-33-12-10-30-20-31(38(51)39-34(30)13-11-29-7-6-9-35(29)53-39)24-47-25-41(23-37(47)50,22-28-14-16-44-36(42)19-28)15-17-45-40(43)46-26-55-54-18-5-3-2-4-8-32(49)21-33/h28-36,38-39,44,49,51H,2-26,42H2,1H3,(H3,43,45,46).
What are the key properties of [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
[10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate has a molecular weight of 809.20 g/mol, XLogP of 4.90, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate is sourced from PubChem (CID 163133794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).