4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid

C36H53N5O8 — CID 67320390

IUPAC4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid
SMILESCC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)NC(C(=O)O)C(c2ccc(NC(=O)OC(C)(C)C)nc2)C(C)(C)C)C(=O)N1
InChIInChI=1S/C36H53N5O8/c1-22(2)27-21-47-17-9-10-18-48-25-14-11-23(12-15-25)19-26(31(42)38-27)39-33(45)41-30(32(43)44)29(35(3,4)5)24-13-16-28(37-20-24)40-34(46)49-36(6,7)8/h11-16,20,22,26-27,29-30H,9-10,17-19,21H2,1-8H3,(H,38,42)(H,43,44)(H,37,40,46)(H2,39,41,45)/t26-,27-,29?,30?/m1/s1
InChIKeyCYHAGELLGWYMFC-KMGQJKACSA-N
MW683.85 g/mol
LogP5.25
Rot. Bonds7

About 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid

4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid (PubChem CID 67320390) has the molecular formula C36H53N5O8 and a molecular weight of 683.85 g/mol. Its IUPAC name is 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid
PubChem CID67320390
Molecular FormulaC36H53N5O8
Molecular Weight683.85 g/mol
Exact Mass683.39
IUPAC Name4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid
SMILESCC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)NC(C(=O)O)C(c2ccc(NC(=O)OC(C)(C)C)nc2)C(C)(C)C)C(=O)N1
InChIInChI=1S/C36H53N5O8/c1-22(2)27-21-47-17-9-10-18-48-25-14-11-23(12-15-25)19-26(31(42)38-27)39-33(45)41-30(32(43)44)29(35(3,4)5)24-13-16-28(37-20-24)40-34(46)49-36(6,7)8/h11-16,20,22,26-27,29-30H,9-10,17-19,21H2,1-8H3,(H,38,42)(H,43,44)(H,37,40,46)(H2,39,41,45)/t26-,27-,29?,30?/m1/s1
InChIKeyCYHAGELLGWYMFC-KMGQJKACSA-N
XLogP5.25
TPSA177.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid with MolForge

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Related Compounds

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CID 3205178
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CID 44306203
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CID 56664680
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CID 137633155
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CID 137633285

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid (CID 67320390) is 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid is CC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)NC(C(=O)O)C(c2ccc(NC(=O)OC(C)(C)C)nc2)C(C)(C)C)C(=O)N1.
What is the InChIKey of 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid?
The InChIKey is CYHAGELLGWYMFC-KMGQJKACSA-N. The full InChI is InChI=1S/C36H53N5O8/c1-22(2)27-21-47-17-9-10-18-48-25-14-11-23(12-15-25)19-26(31(42)38-27)39-33(45)41-30(32(43)44)29(35(3,4)5)24-13-16-28(37-20-24)40-34(46)49-36(6,7)8/h11-16,20,22,26-27,29-30H,9-10,17-19,21H2,1-8H3,(H,38,42)(H,43,44)(H,37,40,46)(H2,39,41,45)/t26-,27-,29?,30?/m1/s1.
What are the key properties of 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid?
4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid has a molecular weight of 683.85 g/mol, XLogP of 5.25, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 67320390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).