3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid

C27H37N5O8 — CID 75047295

IUPAC3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid
SMILESCC(C)C1COCC(O)C(O)COc2ccc(cc2)CC(NC(=O)NC(Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C27H37N5O8/c1-15(2)21-12-39-13-22(33)23(34)14-40-18-6-3-16(4-7-18)9-19(25(35)30-21)31-27(38)32-20(26(36)37)10-17-5-8-24(28)29-11-17/h3-8,11,15,19-23,33-34H,9-10,12-14H2,1-2H3,(H2,28,29)(H,30,35)(H,36,37)(H2,31,32,38)
InChIKeyDRXBCMUNZWIQCD-UHFFFAOYSA-N
MW559.62 g/mol
LogP-0.16
Rot. Bonds6

About 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid

3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid (PubChem CID 75047295) has the molecular formula C27H37N5O8 and a molecular weight of 559.62 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid
PubChem CID75047295
Molecular FormulaC27H37N5O8
Molecular Weight559.62 g/mol
Exact Mass559.26
IUPAC Name3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid
SMILESCC(C)C1COCC(O)C(O)COc2ccc(cc2)CC(NC(=O)NC(Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C27H37N5O8/c1-15(2)21-12-39-13-22(33)23(34)14-40-18-6-3-16(4-7-18)9-19(25(35)30-21)31-27(38)32-20(26(36)37)10-17-5-8-24(28)29-11-17/h3-8,11,15,19-23,33-34H,9-10,12-14H2,1-2H3,(H2,28,29)(H,30,35)(H,36,37)(H2,31,32,38)
InChIKeyDRXBCMUNZWIQCD-UHFFFAOYSA-N
XLogP-0.16
TPSA205.36 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 5-0.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid (CID 75047295) is 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid is CC(C)C1COCC(O)C(O)COc2ccc(cc2)CC(NC(=O)NC(Cc2ccc(N)nc2)C(=O)O)C(=O)N1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid?
The InChIKey is DRXBCMUNZWIQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O8/c1-15(2)21-12-39-13-22(33)23(34)14-40-18-6-3-16(4-7-18)9-19(25(35)30-21)31-27(38)32-20(26(36)37)10-17-5-8-24(28)29-11-17/h3-8,11,15,19-23,33-34H,9-10,12-14H2,1-2H3,(H2,28,29)(H,30,35)(H,36,37)(H2,31,32,38).
What are the key properties of 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid?
3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid has a molecular weight of 559.62 g/mol, XLogP of -0.16, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-2-[(4,5-dihydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 75047295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).