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

C32H32N4O5 — CID 68780937

IUPACtert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C32H32N4O5/c1-32(2,3)36(31(39)40)28-16-15-26(24-9-5-4-6-10-24)18-27(28)35-29(37)25-13-11-22(12-14-25)20-34-30(38)41-21-23-8-7-17-33-19-23/h4-19H,20-21H2,1-3H3,(H,34,38)(H,35,37)(H,39,40)
InChIKeyNCKPYEZNDHMSLB-UHFFFAOYSA-N
MW552.63 g/mol
LogP6.71
Rot. Bonds8

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

tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid (PubChem CID 68780937) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid
PubChem CID68780937
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Nametert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C32H32N4O5/c1-32(2,3)36(31(39)40)28-16-15-26(24-9-5-4-6-10-24)18-27(28)35-29(37)25-13-11-22(12-14-25)20-34-30(38)41-21-23-8-7-17-33-19-23/h4-19H,20-21H2,1-3H3,(H,34,38)(H,35,37)(H,39,40)
InChIKeyNCKPYEZNDHMSLB-UHFFFAOYSA-N
XLogP6.71
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid (CID 68780937) is tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid?
The InChIKey is NCKPYEZNDHMSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-32(2,3)36(31(39)40)28-16-15-26(24-9-5-4-6-10-24)18-27(28)35-29(37)25-13-11-22(12-14-25)20-34-30(38)41-21-23-8-7-17-33-19-23/h4-19H,20-21H2,1-3H3,(H,34,38)(H,35,37)(H,39,40).
What are the key properties of tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid?
tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid has a molecular weight of 552.63 g/mol, XLogP of 6.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 68780937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).