N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

C30H39N7O4S — CID 57247893

IUPACN-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)N1CCC(CC(C(=O)c2nccs2)N(C)C(=O)C2CCC3CN(C(=O)CCc4ccccc4)CC(=O)N32)CC1
InChIInChI=1S/C30H39N7O4S/c1-34(24(27(40)28-33-13-16-42-28)17-21-11-14-35(15-12-21)30(31)32)29(41)23-9-8-22-18-36(19-26(39)37(22)23)25(38)10-7-20-5-3-2-4-6-20/h2-6,13,16,21-24H,7-12,14-15,17-19H2,1H3,(H3,31,32)
InChIKeyCCOPNCQJORNTAM-UHFFFAOYSA-N
MW593.75 g/mol
LogP1.98
Rot. Bonds9

About N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 57247893) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID57247893
Molecular FormulaC30H39N7O4S
Molecular Weight593.75 g/mol
Exact Mass593.28
IUPAC NameN-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)N1CCC(CC(C(=O)c2nccs2)N(C)C(=O)C2CCC3CN(C(=O)CCc4ccccc4)CC(=O)N32)CC1
InChIInChI=1S/C30H39N7O4S/c1-34(24(27(40)28-33-13-16-42-28)17-21-11-14-35(15-12-21)30(31)32)29(41)23-9-8-22-18-36(19-26(39)37(22)23)25(38)10-7-20-5-3-2-4-6-20/h2-6,13,16,21-24H,7-12,14-15,17-19H2,1H3,(H3,31,32)
InChIKeyCCOPNCQJORNTAM-UHFFFAOYSA-N
XLogP1.98
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 51.98
H-Bond Donors ≤ 52
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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Related Compounds

(8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 54462962
(8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 54027358
2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine
CID 18788277
4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 70071903
2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 70069469
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
(6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 10030847
N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide
CID 101039956
N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2R)-2-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide
CID 15516775
5-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]pyridine-2-carboximidamide
CID 159073575
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409
4-(3-phenylpropanoyl)-1-propan-2-ylpiperazin-2-one
CID 110708994

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 57247893) is N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide is [H]/N=C(\N)N1CCC(CC(C(=O)c2nccs2)N(C)C(=O)C2CCC3CN(C(=O)CCc4ccccc4)CC(=O)N32)CC1.
What is the InChIKey of N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is CCOPNCQJORNTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-34(24(27(40)28-33-13-16-42-28)17-21-11-14-35(15-12-21)30(31)32)29(41)23-9-8-22-18-36(19-26(39)37(22)23)25(38)10-7-20-5-3-2-4-6-20/h2-6,13,16,21-24H,7-12,14-15,17-19H2,1H3,(H3,31,32).
What are the key properties of N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 593.75 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-carbamimidoylpiperidin-4-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-N-methyl-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 57247893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).