3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid

C28H32N4O8S — CID 175022807

IUPAC3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1cc2ccncc2s1)c1ccc(CC(C(=O)O)C2(CO[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C28H32N4O8S/c1-27(2,3)40-26(36)30-14-20(24(33)31-23-13-19-8-11-29-15-22(19)41-23)18-6-4-17(5-7-18)12-21(25(34)35)28(9-10-28)16-39-32(37)38/h4-8,11,13,15,20-21H,9-10,12,14,16H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)
InChIKeyXAARXJPSVQFPML-UHFFFAOYSA-N
MW584.65 g/mol
LogP4.78
Rot. Bonds12

About 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid

3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid (PubChem CID 175022807) has the molecular formula C28H32N4O8S and a molecular weight of 584.65 g/mol. Its IUPAC name is 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid
PubChem CID175022807
Molecular FormulaC28H32N4O8S
Molecular Weight584.65 g/mol
Exact Mass584.19
IUPAC Name3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1cc2ccncc2s1)c1ccc(CC(C(=O)O)C2(CO[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C28H32N4O8S/c1-27(2,3)40-26(36)30-14-20(24(33)31-23-13-19-8-11-29-15-22(19)41-23)18-6-4-17(5-7-18)12-21(25(34)35)28(9-10-28)16-39-32(37)38/h4-8,11,13,15,20-21H,9-10,12,14,16H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)
InChIKeyXAARXJPSVQFPML-UHFFFAOYSA-N
XLogP4.78
TPSA169.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid?
The IUPAC name of 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid (CID 175022807) is 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid is CC(C)(C)OC(=O)NCC(C(=O)Nc1cc2ccncc2s1)c1ccc(CC(C(=O)O)C2(CO[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid?
The InChIKey is XAARXJPSVQFPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O8S/c1-27(2,3)40-26(36)30-14-20(24(33)31-23-13-19-8-11-29-15-22(19)41-23)18-6-4-17(5-7-18)12-21(25(34)35)28(9-10-28)16-39-32(37)38/h4-8,11,13,15,20-21H,9-10,12,14,16H2,1-3H3,(H,30,36)(H,31,33)(H,34,35).
What are the key properties of 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid?
3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid has a molecular weight of 584.65 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 175022807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).