N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide

C27H34N8O4S — CID 163802509

IUPACN-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide
SMILESCNCC(=O)N(C(C)C)N1CC(=O)N2[C@@H](Cc3ccc(O)c(N)c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C27H34N8O4S/c1-15(2)35(23(37)11-30-3)33-14-24(38)34-19(10-16-7-8-20(36)18(28)9-16)26(39)32(13-22(33)34)12-17-5-4-6-21-25(17)31-27(29)40-21/h4-9,15,19,22,30,36H,10-14,28H2,1-3H3,(H2,29,31)/t19-,22+/m0/s1
InChIKeyNGFJVJBBEVLPKJ-SIKLNZKXSA-N
MW566.69 g/mol
LogP0.96
Rot. Bonds8

About N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide

N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide (PubChem CID 163802509) has the molecular formula C27H34N8O4S and a molecular weight of 566.69 g/mol. Its IUPAC name is N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide
PubChem CID163802509
Molecular FormulaC27H34N8O4S
Molecular Weight566.69 g/mol
Exact Mass566.24
IUPAC NameN-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide
SMILESCNCC(=O)N(C(C)C)N1CC(=O)N2[C@@H](Cc3ccc(O)c(N)c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C27H34N8O4S/c1-15(2)35(23(37)11-30-3)33-14-24(38)34-19(10-16-7-8-20(36)18(28)9-16)26(39)32(13-22(33)34)12-17-5-4-6-21-25(17)31-27(29)40-21/h4-9,15,19,22,30,36H,10-14,28H2,1-3H3,(H2,29,31)/t19-,22+/m0/s1
InChIKeyNGFJVJBBEVLPKJ-SIKLNZKXSA-N
XLogP0.96
TPSA161.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea
CID 89168913
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea
CID 89301821
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-ynylurea
CID 89301220
[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 89301914
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea
CID 89353603
N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
CID 89302194
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
CID 89301912
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 89305551
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea
CID 89168760
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea
CID 89305593
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea
CID 89305587
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea
CID 89168765

Frequently Asked Questions

What is the IUPAC name of N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide?
The IUPAC name of N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide (CID 163802509) is N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide.
What is the SMILES notation for N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide?
The canonical SMILES for N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide is CNCC(=O)N(C(C)C)N1CC(=O)N2[C@@H](Cc3ccc(O)c(N)c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.
What is the InChIKey of N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide?
The InChIKey is NGFJVJBBEVLPKJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H34N8O4S/c1-15(2)35(23(37)11-30-3)33-14-24(38)34-19(10-16-7-8-20(36)18(28)9-16)26(39)32(13-22(33)34)12-17-5-4-6-21-25(17)31-27(29)40-21/h4-9,15,19,22,30,36H,10-14,28H2,1-3H3,(H2,29,31)/t19-,22+/m0/s1.
What are the key properties of N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide?
N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide has a molecular weight of 566.69 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide is sourced from PubChem (CID 163802509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).