[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate

C38H43N9O6S — CID 89168800

IUPAC[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
SMILESC#CCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OC(=O)NCCN(C)C)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C38H43N9O6S/c1-5-18-45(37(50)41-21-26-11-13-28(52-4)14-12-26)46-24-33(48)47-30(20-25-9-15-29(16-10-25)53-38(51)40-17-19-43(2)3)35(49)44(23-32(46)47)22-27-7-6-8-31-34(27)42-36(39)54-31/h1,6-16,30,32H,17-24H2,2-4H3,(H2,39,42)(H,40,51)(H,41,50)/t30-,32+/m0/s1
InChIKeyMSCLUQZWQSKGFH-XDFJSJKPSA-N
MW753.89 g/mol
LogP2.72
Rot. Bonds13

About [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate

[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 89168800) has the molecular formula C38H43N9O6S and a molecular weight of 753.89 g/mol. Its IUPAC name is [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Name[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
PubChem CID89168800
Molecular FormulaC38H43N9O6S
Molecular Weight753.89 g/mol
Exact Mass753.31
IUPAC Name[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
SMILESC#CCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OC(=O)NCCN(C)C)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C38H43N9O6S/c1-5-18-45(37(50)41-21-26-11-13-28(52-4)14-12-26)46-24-33(48)47-30(20-25-9-15-29(16-10-25)53-38(51)40-17-19-43(2)3)35(49)44(23-32(46)47)22-27-7-6-8-31-34(27)42-36(39)54-31/h1,6-16,30,32H,17-24H2,2-4H3,(H2,39,42)(H,40,51)(H,41,50)/t30-,32+/m0/s1
InChIKeyMSCLUQZWQSKGFH-XDFJSJKPSA-N
XLogP2.72
TPSA165.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.89
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate (CID 89168800) is [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate is C#CCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OC(=O)NCCN(C)C)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.
What is the InChIKey of [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is MSCLUQZWQSKGFH-XDFJSJKPSA-N. The full InChI is InChI=1S/C38H43N9O6S/c1-5-18-45(37(50)41-21-26-11-13-28(52-4)14-12-26)46-24-33(48)47-30(20-25-9-15-29(16-10-25)53-38(51)40-17-19-43(2)3)35(49)44(23-32(46)47)22-27-7-6-8-31-34(27)42-36(39)54-31/h1,6-16,30,32H,17-24H2,2-4H3,(H2,39,42)(H,40,51)(H,41,50)/t30-,32+/m0/s1.
What are the key properties of [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate?
[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 753.89 g/mol, XLogP of 2.72, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 89168800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).