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

C31H30N5O5- — CID 131730622

IUPACN-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate
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)/p-1
InChIKeyBFGSLZQORAOCFW-UHFFFAOYSA-M
MW552.61 g/mol
LogP4.77
Rot. Bonds8

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

N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate (PubChem CID 131730622) has the molecular formula C31H30N5O5- and a molecular weight of 552.61 g/mol. Its IUPAC name is N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate
PubChem CID131730622
Molecular FormulaC31H30N5O5-
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC NameN-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate
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)/p-1
InChIKeyBFGSLZQORAOCFW-UHFFFAOYSA-M
XLogP4.77
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate?
The IUPAC name of N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate (CID 131730622) is N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate is CC(C)(C)N(C(=O)[O-])c1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate?
The InChIKey is BFGSLZQORAOCFW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate?
N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate has a molecular weight of 552.61 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamate is sourced from PubChem (CID 131730622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).