(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C27H41N5O6 — CID 23834871

IUPAC(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCN)[C@@H](c3cccc(OCCO)c3)N2C1=O
InChIInChI=1S/C27H41N5O6/c1-18(34)29-12-6-3-10-22-27(37)32-23(26(36)31-22)17-21(25(35)30-13-5-2-4-11-28)24(32)19-8-7-9-20(16-19)38-15-14-33/h7-9,16,21-24,33H,2-6,10-15,17,28H2,1H3,(H,29,34)(H,30,35)(H,31,36)/t21-,22+,23-,24-/m1/s1
InChIKeyMBGHIIZYZBLTNN-UEQSERJNSA-N
MW531.65 g/mol
LogP0.37
Rot. Bonds15

About (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 23834871) has the molecular formula C27H41N5O6 and a molecular weight of 531.65 g/mol. Its IUPAC name is (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID23834871
Molecular FormulaC27H41N5O6
Molecular Weight531.65 g/mol
Exact Mass531.31
IUPAC Name(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCN)[C@@H](c3cccc(OCCO)c3)N2C1=O
InChIInChI=1S/C27H41N5O6/c1-18(34)29-12-6-3-10-22-27(37)32-23(26(36)31-22)17-21(25(35)30-13-5-2-4-11-28)24(32)19-8-7-9-20(16-19)38-15-14-33/h7-9,16,21-24,33H,2-6,10-15,17,28H2,1H3,(H,29,34)(H,30,35)(H,31,36)/t21-,22+,23-,24-/m1/s1
InChIKeyMBGHIIZYZBLTNN-UEQSERJNSA-N
XLogP0.37
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 23834871) is (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCN)[C@@H](c3cccc(OCCO)c3)N2C1=O.
What is the InChIKey of (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is MBGHIIZYZBLTNN-UEQSERJNSA-N. The full InChI is InChI=1S/C27H41N5O6/c1-18(34)29-12-6-3-10-22-27(37)32-23(26(36)31-22)17-21(25(35)30-13-5-2-4-11-28)24(32)19-8-7-9-20(16-19)38-15-14-33/h7-9,16,21-24,33H,2-6,10-15,17,28H2,1H3,(H,29,34)(H,30,35)(H,31,36)/t21-,22+,23-,24-/m1/s1.
What are the key properties of (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 0.37, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 23834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).