[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid

C27H23N5O5 — CID 68724036

IUPAC[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C27H23N5O5/c33-25(32-24-23(31-26(34)35)13-12-22(30-24)20-6-2-1-3-7-20)21-10-8-18(9-11-21)16-29-27(36)37-17-19-5-4-14-28-15-19/h1-15,31H,16-17H2,(H,29,36)(H,34,35)(H,30,32,33)
InChIKeyXIARPARKAPYJBB-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.91
Rot. Bonds8

About [6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid

[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid (PubChem CID 68724036) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is [6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid
PubChem CID68724036
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C27H23N5O5/c33-25(32-24-23(31-26(34)35)13-12-22(30-24)20-6-2-1-3-7-20)21-10-8-18(9-11-21)16-29-27(36)37-17-19-5-4-14-28-15-19/h1-15,31H,16-17H2,(H,29,36)(H,34,35)(H,30,32,33)
InChIKeyXIARPARKAPYJBB-UHFFFAOYSA-N
XLogP4.91
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid?
The IUPAC name of [6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid (CID 68724036) is [6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid.
What is the SMILES notation for [6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid?
The canonical SMILES for [6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid is O=C(O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of [6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid?
The InChIKey is XIARPARKAPYJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c33-25(32-24-23(31-26(34)35)13-12-22(30-24)20-6-2-1-3-7-20)21-10-8-18(9-11-21)16-29-27(36)37-17-19-5-4-14-28-15-19/h1-15,31H,16-17H2,(H,29,36)(H,34,35)(H,30,32,33).
What are the key properties of [6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid?
[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid has a molecular weight of 497.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid is sourced from PubChem (CID 68724036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).