tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate

C32H40N4O6S — CID 167339978

IUPACtert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCN(C(=O)CNC(=O)OC(C)(C)C)C2)c2ccccc12
InChIInChI=1S/C32H40N4O6S/c1-21-11-6-7-13-24(21)30(38)34-27-16-17-28(26-15-9-8-14-25(26)27)43(40,41)35-22(2)23-12-10-18-36(20-23)29(37)19-33-31(39)42-32(3,4)5/h6-9,11,13-17,22-23,35H,10,12,18-20H2,1-5H3,(H,33,39)(H,34,38)
InChIKeyQWOZQYNLNOUGJW-UHFFFAOYSA-N
MW608.76 g/mol
LogP4.83
Rot. Bonds8

About tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 167339978) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID167339978
Molecular FormulaC32H40N4O6S
Molecular Weight608.76 g/mol
Exact Mass608.27
IUPAC Nametert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCN(C(=O)CNC(=O)OC(C)(C)C)C2)c2ccccc12
InChIInChI=1S/C32H40N4O6S/c1-21-11-6-7-13-24(21)30(38)34-27-16-17-28(26-15-9-8-14-25(26)27)43(40,41)35-22(2)23-12-10-18-36(20-23)29(37)19-33-31(39)42-32(3,4)5/h6-9,11,13-17,22-23,35H,10,12,18-20H2,1-5H3,(H,33,39)(H,34,38)
InChIKeyQWOZQYNLNOUGJW-UHFFFAOYSA-N
XLogP4.83
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.76
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 167339978) is tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCN(C(=O)CNC(=O)OC(C)(C)C)C2)c2ccccc12.
What is the InChIKey of tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is QWOZQYNLNOUGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-21-11-6-7-13-24(21)30(38)34-27-16-17-28(26-15-9-8-14-25(26)27)43(40,41)35-22(2)23-12-10-18-36(20-23)29(37)19-33-31(39)42-32(3,4)5/h6-9,11,13-17,22-23,35H,10,12,18-20H2,1-5H3,(H,33,39)(H,34,38).
What are the key properties of tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 608.76 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 167339978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).