aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate

C50H63F6N9O9S — CID 86723359

IUPACaniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1c(NC(=O)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cc(N)cc(C(F)(F)F)c2)cc1.Nc1ccccc1
InChIInChI=1S/C44H56F6N8O9S.C6H7N/c1-40(2,3)65-37(61)53-18-19-68-34-31(55-33(59)12-10-11-17-52-35(57-38(62)66-41(4,5)6)58-39(63)67-42(7,8)9)22-26(44(48,49)50)23-32(34)56-36(60)54-28-13-15-29(16-14-28)64-30-21-25(43(45,46)47)20-27(51)24-30;7-6-4-2-1-3-5-6/h13-16,20-24H,10-12,17-19,51H2,1-9H3,(H,53,61)(H,55,59)(H2,54,56,60)(H2,52,57,58,62,63);1-5H,7H2
InChIKeyQHFVXBZYOAEHPX-UHFFFAOYSA-N
MW1080.16 g/mol
LogP12.14
Rot. Bonds14

About aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate

aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate (PubChem CID 86723359) has the molecular formula C50H63F6N9O9S and a molecular weight of 1080.16 g/mol. Its IUPAC name is aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nameaniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
PubChem CID86723359
Molecular FormulaC50H63F6N9O9S
Molecular Weight1080.16 g/mol
Exact Mass1079.44
IUPAC Nameaniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1c(NC(=O)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cc(N)cc(C(F)(F)F)c2)cc1.Nc1ccccc1
InChIInChI=1S/C44H56F6N8O9S.C6H7N/c1-40(2,3)65-37(61)53-18-19-68-34-31(55-33(59)12-10-11-17-52-35(57-38(62)66-41(4,5)6)58-39(63)67-42(7,8)9)22-26(44(48,49)50)23-32(34)56-36(60)54-28-13-15-29(16-14-28)64-30-21-25(43(45,46)47)20-27(51)24-30;7-6-4-2-1-3-5-6/h13-16,20-24H,10-12,17-19,51H2,1-9H3,(H,53,61)(H,55,59)(H2,54,56,60)(H2,52,57,58,62,63);1-5H,7H2
InChIKeyQHFVXBZYOAEHPX-UHFFFAOYSA-N
XLogP12.14
TPSA258.85 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001080.16
LogP ≤ 512.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?
The IUPAC name of aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate (CID 86723359) is aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate.
What is the SMILES notation for aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?
The canonical SMILES for aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSc1c(NC(=O)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cc(N)cc(C(F)(F)F)c2)cc1.Nc1ccccc1.
What is the InChIKey of aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?
The InChIKey is QHFVXBZYOAEHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F6N8O9S.C6H7N/c1-40(2,3)65-37(61)53-18-19-68-34-31(55-33(59)12-10-11-17-52-35(57-38(62)66-41(4,5)6)58-39(63)67-42(7,8)9)22-26(44(48,49)50)23-32(34)56-36(60)54-28-13-15-29(16-14-28)64-30-21-25(43(45,46)47)20-27(51)24-30;7-6-4-2-1-3-5-6/h13-16,20-24H,10-12,17-19,51H2,1-9H3,(H,53,61)(H,55,59)(H2,54,56,60)(H2,52,57,58,62,63);1-5H,7H2.
What are the key properties of aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?
aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate has a molecular weight of 1080.16 g/mol, XLogP of 12.14, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate is sourced from PubChem (CID 86723359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).