(2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid

C26H34N6O6 — CID 44544931

IUPAC(2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid
SMILESCC(C)[C@H]1COCCNC(=O)c2ccc(cc2)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C26H34N6O6/c1-15(2)21-14-38-10-9-28-23(33)18-6-3-16(4-7-18)11-19(24(34)30-21)31-26(37)32-20(25(35)36)12-17-5-8-22(27)29-13-17/h3-8,13,15,19-21H,9-12,14H2,1-2H3,(H2,27,29)(H,28,33)(H,30,34)(H,35,36)(H2,31,32,37)/t19-,20+,21-/m1/s1
InChIKeyTXPMYHVVLIAOAI-QHAWAJNXSA-N
MW526.59 g/mol
LogP0.47
Rot. Bonds6

About (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid

(2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid (PubChem CID 44544931) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid
PubChem CID44544931
Molecular FormulaC26H34N6O6
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid
SMILESCC(C)[C@H]1COCCNC(=O)c2ccc(cc2)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C26H34N6O6/c1-15(2)21-14-38-10-9-28-23(33)18-6-3-16(4-7-18)11-19(24(34)30-21)31-26(37)32-20(25(35)36)12-17-5-8-22(27)29-13-17/h3-8,13,15,19-21H,9-12,14H2,1-2H3,(H2,27,29)(H,28,33)(H,30,34)(H,35,36)(H2,31,32,37)/t19-,20+,21-/m1/s1
InChIKeyTXPMYHVVLIAOAI-QHAWAJNXSA-N
XLogP0.47
TPSA184.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 50.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid (CID 44544931) is (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid is CC(C)[C@H]1COCCNC(=O)c2ccc(cc2)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1.
What is the InChIKey of (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid?
The InChIKey is TXPMYHVVLIAOAI-QHAWAJNXSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-15(2)21-14-38-10-9-28-23(33)18-6-3-16(4-7-18)11-19(24(34)30-21)31-26(37)32-20(25(35)36)12-17-5-8-22(27)29-13-17/h3-8,13,15,19-21H,9-12,14H2,1-2H3,(H2,27,29)(H,28,33)(H,30,34)(H,35,36)(H2,31,32,37)/t19-,20+,21-/m1/s1.
What are the key properties of (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid?
(2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid has a molecular weight of 526.59 g/mol, XLogP of 0.47, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-amino-3-pyridinyl)-2-[[(8S,11R)-2,10-dioxo-8-propan-2-yl-6-oxa-3,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 44544931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).