(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C29H33ClN6O2 — CID 10392308

IUPAC(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](CCCc3ccccc3)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIInChI=1S/C29H33ClN6O2/c30-25-24-21(9-4-8-18-6-2-1-3-7-18)16-23(36(24)29(38)27(35-25)34-22-10-5-11-22)28(37)33-17-19-12-14-20(15-13-19)26(31)32/h1-3,6-7,12-15,21-23H,4-5,8-11,16-17H2,(H3,31,32)(H,33,37)(H,34,35)/t21-,23-/m0/s1
InChIKeyLYSSCQZANHFVAQ-GMAHTHKFSA-N
MW533.08 g/mol
LogP4.51
Rot. Bonds10

About (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 10392308) has the molecular formula C29H33ClN6O2 and a molecular weight of 533.08 g/mol. Its IUPAC name is (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID10392308
Molecular FormulaC29H33ClN6O2
Molecular Weight533.08 g/mol
Exact Mass532.24
IUPAC Name(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](CCCc3ccccc3)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIInChI=1S/C29H33ClN6O2/c30-25-24-21(9-4-8-18-6-2-1-3-7-18)16-23(36(24)29(38)27(35-25)34-22-10-5-11-22)28(37)33-17-19-12-14-20(15-13-19)26(31)32/h1-3,6-7,12-15,21-23H,4-5,8-11,16-17H2,(H3,31,32)(H,33,37)(H,34,35)/t21-,23-/m0/s1
InChIKeyLYSSCQZANHFVAQ-GMAHTHKFSA-N
XLogP4.51
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.08
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 10392308) is (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](CCCc3ccccc3)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1.
What is the InChIKey of (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is LYSSCQZANHFVAQ-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H33ClN6O2/c30-25-24-21(9-4-8-18-6-2-1-3-7-18)16-23(36(24)29(38)27(35-25)34-22-10-5-11-22)28(37)33-17-19-12-14-20(15-13-19)26(31)32/h1-3,6-7,12-15,21-23H,4-5,8-11,16-17H2,(H3,31,32)(H,33,37)(H,34,35)/t21-,23-/m0/s1.
What are the key properties of (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 533.08 g/mol, XLogP of 4.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 10392308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).