tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate

C40H45Cl2N5O5 — CID 166753235

IUPACtert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]34C(=O)Nc5cc(Cl)c(cc53)-c3c(Cl)cccc3[C@@H]24)cc1
InChIInChI=1S/C40H45Cl2N5O5/c1-38(2,3)52-37(51)44-20-9-5-8-19-43-34(48)23-13-15-24(16-14-23)45-35(49)33-32-25-11-10-12-28(41)31(25)26-21-27-30(22-29(26)42)46-36(50)40(27,32)39(47-33)17-6-4-7-18-39/h10-16,21-22,32-33,47H,4-9,17-20H2,1-3H3,(H,43,48)(H,44,51)(H,45,49)(H,46,50)/t32-,33+,40+/m0/s1
InChIKeyGZNYTRFUPRNYDS-NRBUYIKLSA-N
MW746.74 g/mol
LogP7.69
Rot. Bonds9

About tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate

tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate (PubChem CID 166753235) has the molecular formula C40H45Cl2N5O5 and a molecular weight of 746.74 g/mol. Its IUPAC name is tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate
PubChem CID166753235
Molecular FormulaC40H45Cl2N5O5
Molecular Weight746.74 g/mol
Exact Mass745.28
IUPAC Nametert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]34C(=O)Nc5cc(Cl)c(cc53)-c3c(Cl)cccc3[C@@H]24)cc1
InChIInChI=1S/C40H45Cl2N5O5/c1-38(2,3)52-37(51)44-20-9-5-8-19-43-34(48)23-13-15-24(16-14-23)45-35(49)33-32-25-11-10-12-28(41)31(25)26-21-27-30(22-29(26)42)46-36(50)40(27,32)39(47-33)17-6-4-7-18-39/h10-16,21-22,32-33,47H,4-9,17-20H2,1-3H3,(H,43,48)(H,44,51)(H,45,49)(H,46,50)/t32-,33+,40+/m0/s1
InChIKeyGZNYTRFUPRNYDS-NRBUYIKLSA-N
XLogP7.69
TPSA137.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.74
LogP ≤ 57.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate with MolForge

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Related Compounds

(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide
CID 131999502
(S,R,S)-MI-1061
CID 71020672
CID 71465717
CID 71465717
CID 167701315
CID 167701315
CID 170673454
CID 170673454
CID 172946225
CID 172946225
CID 174086964
CID 174086964
CID 167267637
CID 167267637
CID 176612343
CID 176612343
CID 167645689
CID 167645689
CID 138611911
CID 138611911
CID 139600332
CID 139600332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate (CID 166753235) is tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]34C(=O)Nc5cc(Cl)c(cc53)-c3c(Cl)cccc3[C@@H]24)cc1.
What is the InChIKey of tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate?
The InChIKey is GZNYTRFUPRNYDS-NRBUYIKLSA-N. The full InChI is InChI=1S/C40H45Cl2N5O5/c1-38(2,3)52-37(51)44-20-9-5-8-19-43-34(48)23-13-15-24(16-14-23)45-35(49)33-32-25-11-10-12-28(41)31(25)26-21-27-30(22-29(26)42)46-36(50)40(27,32)39(47-33)17-6-4-7-18-39/h10-16,21-22,32-33,47H,4-9,17-20H2,1-3H3,(H,43,48)(H,44,51)(H,45,49)(H,46,50)/t32-,33+,40+/m0/s1.
What are the key properties of tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate?
tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate has a molecular weight of 746.74 g/mol, XLogP of 7.69, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate is sourced from PubChem (CID 166753235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).