tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C33H43Cl2N9O6 — CID 58865423

IUPACtert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCN(C)c1ccc(C(=O)Nc2ccc(Nc3nc(Cl)nc(N4C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C4)n3)cc2Cl)c(O)c1
InChIInChI=1S/C33H43Cl2N9O6/c1-32(2,3)49-30(47)37-19-13-20(38-31(48)50-33(4,5)6)17-44(16-19)29-41-27(35)40-28(42-29)36-18-9-12-24(23(34)14-18)39-26(46)22-11-10-21(43(7)8)15-25(22)45/h9-12,14-15,19-20,45H,13,16-17H2,1-8H3,(H,37,47)(H,38,48)(H,39,46)(H,36,40,41,42)/t19-,20+
InChIKeyPTMHQTXRGWEKCH-BGYRXZFFSA-N
MW732.67 g/mol
LogP5.94
Rot. Bonds8

About tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 58865423) has the molecular formula C33H43Cl2N9O6 and a molecular weight of 732.67 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID58865423
Molecular FormulaC33H43Cl2N9O6
Molecular Weight732.67 g/mol
Exact Mass731.27
IUPAC Nametert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCN(C)c1ccc(C(=O)Nc2ccc(Nc3nc(Cl)nc(N4C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C4)n3)cc2Cl)c(O)c1
InChIInChI=1S/C33H43Cl2N9O6/c1-32(2,3)49-30(47)37-19-13-20(38-31(48)50-33(4,5)6)17-44(16-19)29-41-27(35)40-28(42-29)36-18-9-12-24(23(34)14-18)39-26(46)22-11-10-21(43(7)8)15-25(22)45/h9-12,14-15,19-20,45H,13,16-17H2,1-8H3,(H,37,47)(H,38,48)(H,39,46)(H,36,40,41,42)/t19-,20+
InChIKeyPTMHQTXRGWEKCH-BGYRXZFFSA-N
XLogP5.94
TPSA183.17 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.67
LogP ≤ 55.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 58865423) is tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is CN(C)c1ccc(C(=O)Nc2ccc(Nc3nc(Cl)nc(N4C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C4)n3)cc2Cl)c(O)c1.
What is the InChIKey of tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is PTMHQTXRGWEKCH-BGYRXZFFSA-N. The full InChI is InChI=1S/C33H43Cl2N9O6/c1-32(2,3)49-30(47)37-19-13-20(38-31(48)50-33(4,5)6)17-44(16-19)29-41-27(35)40-28(42-29)36-18-9-12-24(23(34)14-18)39-26(46)22-11-10-21(43(7)8)15-25(22)45/h9-12,14-15,19-20,45H,13,16-17H2,1-8H3,(H,37,47)(H,38,48)(H,39,46)(H,36,40,41,42)/t19-,20+.
What are the key properties of tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 732.67 g/mol, XLogP of 5.94, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 58865423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).