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

C31H31N5O5 — CID 68779780

IUPACtert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C31H31N5O5/c1-31(2,3)36(30(39)40)26-16-15-25(23-9-5-4-6-10-23)34-27(26)35-28(37)24-13-11-21(12-14-24)19-33-29(38)41-20-22-8-7-17-32-18-22/h4-18H,19-20H2,1-3H3,(H,33,38)(H,39,40)(H,34,35,37)
InChIKeyBFGSLZQORAOCFW-UHFFFAOYSA-N
MW553.62 g/mol
LogP6.11
Rot. Bonds8

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

tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid (PubChem CID 68779780) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid
PubChem CID68779780
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Nametert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C31H31N5O5/c1-31(2,3)36(30(39)40)26-16-15-25(23-9-5-4-6-10-23)34-27(26)35-28(37)24-13-11-21(12-14-24)19-33-29(38)41-20-22-8-7-17-32-18-22/h4-18H,19-20H2,1-3H3,(H,33,38)(H,39,40)(H,34,35,37)
InChIKeyBFGSLZQORAOCFW-UHFFFAOYSA-N
XLogP6.11
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid?
The IUPAC name of tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid (CID 68779780) is tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid.
What is the SMILES notation for tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid?
The canonical SMILES for tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid?
The InChIKey is BFGSLZQORAOCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-31(2,3)36(30(39)40)26-16-15-25(23-9-5-4-6-10-23)34-27(26)35-28(37)24-13-11-21(12-14-24)19-33-29(38)41-20-22-8-7-17-32-18-22/h4-18H,19-20H2,1-3H3,(H,33,38)(H,39,40)(H,34,35,37).
What are the key properties of tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid?
tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid has a molecular weight of 553.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid is sourced from PubChem (CID 68779780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).