(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

C24H27ClN6O3 — CID 10254696

IUPAC(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NCc4ccc(C)o4)c(=O)n32)cc1
InChIInChI=1S/C24H27ClN6O3/c1-13-4-9-16(34-13)12-28-21-23(33)31-17(10-24(2,3)18(31)19(25)30-21)22(32)29-11-14-5-7-15(8-6-14)20(26)27/h4-9,17H,10-12H2,1-3H3,(H3,26,27)(H,28,30)(H,29,32)/t17-/m0/s1
InChIKeyFTOPQVDNDFHXDW-KRWDZBQOSA-N
MW482.97 g/mol
LogP3.23
Rot. Bonds7

About (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 10254696) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID10254696
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NCc4ccc(C)o4)c(=O)n32)cc1
InChIInChI=1S/C24H27ClN6O3/c1-13-4-9-16(34-13)12-28-21-23(33)31-17(10-24(2,3)18(31)19(25)30-21)22(32)29-11-14-5-7-15(8-6-14)20(26)27/h4-9,17H,10-12H2,1-3H3,(H3,26,27)(H,28,30)(H,29,32)/t17-/m0/s1
InChIKeyFTOPQVDNDFHXDW-KRWDZBQOSA-N
XLogP3.23
TPSA139.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 10254696) is (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NCc4ccc(C)o4)c(=O)n32)cc1.
What is the InChIKey of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is FTOPQVDNDFHXDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-13-4-9-16(34-13)12-28-21-23(33)31-17(10-24(2,3)18(31)19(25)30-21)22(32)29-11-14-5-7-15(8-6-14)20(26)27/h4-9,17H,10-12H2,1-3H3,(H3,26,27)(H,28,30)(H,29,32)/t17-/m0/s1.
What are the key properties of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 3.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 10254696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).