(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate

C48H69N9O9S2 — CID 162666072

IUPAC(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate
SMILESCC1(C)CN2C(CS/C(N)=N/C3CCC(CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)=CSC2=N1
InChIInChI=1S/C48H69N9O9S2/c1-46(2)28-57-33(27-68-45(57)55-46)26-67-44(49)53-32-10-7-29(8-11-32)20-52-39(61)24-64-22-37(59)50-16-3-4-17-51-38(60)23-65-25-40(62)54-34-13-14-48(63)36-19-31-9-12-35(58)42-41(31)47(48,43(34)66-42)15-18-56(36)21-30-5-6-30/h9,12,27,29-30,32,34,36,43,58,63H,3-8,10-11,13-26,28H2,1-2H3,(H2,49,53)(H,50,59)(H,51,60)(H,52,61)(H,54,62)/t29?,32?,34-,36-,43+,47+,48-/m1/s1
InChIKeyMJZIMFHRLDKHOO-USDYNQDKSA-N
MW980.27 g/mol
LogP2.25
Rot. Bonds21

About (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate

(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate (PubChem CID 162666072) has the molecular formula C48H69N9O9S2 and a molecular weight of 980.27 g/mol. Its IUPAC name is (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate.

Molecular Properties

Compound Name(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate
PubChem CID162666072
Molecular FormulaC48H69N9O9S2
Molecular Weight980.27 g/mol
Exact Mass979.47
IUPAC Name(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate
SMILESCC1(C)CN2C(CS/C(N)=N/C3CCC(CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)=CSC2=N1
InChIInChI=1S/C48H69N9O9S2/c1-46(2)28-57-33(27-68-45(57)55-46)26-67-44(49)53-32-10-7-29(8-11-32)20-52-39(61)24-64-22-37(59)50-16-3-4-17-51-38(60)23-65-25-40(62)54-34-13-14-48(63)36-19-31-9-12-35(58)42-41(31)47(48,43(34)66-42)15-18-56(36)21-30-5-6-30/h9,12,27,29-30,32,34,36,43,58,63H,3-8,10-11,13-26,28H2,1-2H3,(H2,49,53)(H,50,59)(H,51,60)(H,52,61)(H,54,62)/t29?,32?,34-,36-,43+,47+,48-/m1/s1
InChIKeyMJZIMFHRLDKHOO-USDYNQDKSA-N
XLogP2.25
TPSA241.77 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.27
LogP ≤ 52.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate?
The IUPAC name of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate (CID 162666072) is (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate.
What is the SMILES notation for (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate?
The canonical SMILES for (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate is CC1(C)CN2C(CS/C(N)=N/C3CCC(CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)=CSC2=N1.
What is the InChIKey of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate?
The InChIKey is MJZIMFHRLDKHOO-USDYNQDKSA-N. The full InChI is InChI=1S/C48H69N9O9S2/c1-46(2)28-57-33(27-68-45(57)55-46)26-67-44(49)53-32-10-7-29(8-11-32)20-52-39(61)24-64-22-37(59)50-16-3-4-17-51-38(60)23-65-25-40(62)54-34-13-14-48(63)36-19-31-9-12-35(58)42-41(31)47(48,43(34)66-42)15-18-56(36)21-30-5-6-30/h9,12,27,29-30,32,34,36,43,58,63H,3-8,10-11,13-26,28H2,1-2H3,(H2,49,53)(H,50,59)(H,51,60)(H,52,61)(H,54,62)/t29?,32?,34-,36-,43+,47+,48-/m1/s1.
What are the key properties of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate?
(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate has a molecular weight of 980.27 g/mol, XLogP of 2.25, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate is sourced from PubChem (CID 162666072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).