methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane

C32H31ClFN5O4S — CID 167661292

IUPACmethyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane
SMILESCOC(=O)Nc1ccc(-c2cnc([C@H](CC3CC3)n3cc4c(cc3=O)-c3c(ccc(Cl)c3F)CC3(CC3)NC4=O)[nH]2)cc1.S
InChIInChI=1S/C32H29ClFN5O4.H2S/c1-43-31(42)36-20-7-4-18(5-8-20)24-15-35-29(37-24)25(12-17-2-3-17)39-16-22-21(13-26(39)40)27-19(6-9-23(33)28(27)34)14-32(10-11-32)38-30(22)41;/h4-9,13,15-17,25H,2-3,10-12,14H2,1H3,(H,35,37)(H,36,42)(H,38,41);1H2/t25-;/m0./s1
InChIKeyRZNAYAGELFXQIY-UQIIZPHYSA-N
MW636.15 g/mol
LogP6.20
Rot. Bonds6

About methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane

methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane (PubChem CID 167661292) has the molecular formula C32H31ClFN5O4S and a molecular weight of 636.15 g/mol. Its IUPAC name is methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane.

Molecular Properties

Compound Namemethyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane
PubChem CID167661292
Molecular FormulaC32H31ClFN5O4S
Molecular Weight636.15 g/mol
Exact Mass635.18
IUPAC Namemethyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane
SMILESCOC(=O)Nc1ccc(-c2cnc([C@H](CC3CC3)n3cc4c(cc3=O)-c3c(ccc(Cl)c3F)CC3(CC3)NC4=O)[nH]2)cc1.S
InChIInChI=1S/C32H29ClFN5O4.H2S/c1-43-31(42)36-20-7-4-18(5-8-20)24-15-35-29(37-24)25(12-17-2-3-17)39-16-22-21(13-26(39)40)27-19(6-9-23(33)28(27)34)14-32(10-11-32)38-30(22)41;/h4-9,13,15-17,25H,2-3,10-12,14H2,1H3,(H,35,37)(H,36,42)(H,38,41);1H2/t25-;/m0./s1
InChIKeyRZNAYAGELFXQIY-UQIIZPHYSA-N
XLogP6.20
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.15
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane with MolForge

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Related Compounds

[4-chloro-2-[6-[2-cyclopropyl-1-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-3-pyridinyl]phenyl]carbamic acid
CID 130237803
methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate
CID 165377001
(16R)-4-chloro-3-fluoro-16-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]spiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167209397
2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]butanamide
CID 137135832
(16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167209401
methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
CID 118859604
methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate
CID 167421803
methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
CID 118695584
[5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate
CID 175079764
(16S)-4-chloro-3-fluoro-16-(5-imidazo[1,2-a]pyridin-7-yl-1H-imidazol-2-yl)spiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167209352
methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate
CID 140799789
2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide
CID 121247858

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane?
The IUPAC name of methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane (CID 167661292) is methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane.
What is the SMILES notation for methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane?
The canonical SMILES for methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane is COC(=O)Nc1ccc(-c2cnc([C@H](CC3CC3)n3cc4c(cc3=O)-c3c(ccc(Cl)c3F)CC3(CC3)NC4=O)[nH]2)cc1.S.
What is the InChIKey of methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane?
The InChIKey is RZNAYAGELFXQIY-UQIIZPHYSA-N. The full InChI is InChI=1S/C32H29ClFN5O4.H2S/c1-43-31(42)36-20-7-4-18(5-8-20)24-15-35-29(37-24)25(12-17-2-3-17)39-16-22-21(13-26(39)40)27-19(6-9-23(33)28(27)34)14-32(10-11-32)38-30(22)41;/h4-9,13,15-17,25H,2-3,10-12,14H2,1H3,(H,35,37)(H,36,42)(H,38,41);1H2/t25-;/m0./s1.
What are the key properties of methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane?
methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane has a molecular weight of 636.15 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane is sourced from PubChem (CID 167661292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).