N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C21H34N4O4S — CID 143661603

IUPACN-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=CC[C@@](C)(NC(=O)C1CCCN1C(=O)[C@@H](NC=O)C(C)(C)C)C(=O)NSC1CC1
InChIInChI=1S/C21H34N4O4S/c1-6-11-21(5,19(29)24-30-14-9-10-14)23-17(27)15-8-7-12-25(15)18(28)16(22-13-26)20(2,3)4/h6,13-16H,1,7-12H2,2-5H3,(H,22,26)(H,23,27)(H,24,29)/t15?,16-,21-/m1/s1
InChIKeyMGNYFGUSVMFCLV-VWDLYUFVSA-N
MW438.59 g/mol
LogP1.52
Rot. Bonds10

About N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143661603) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143661603
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC NameN-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=CC[C@@](C)(NC(=O)C1CCCN1C(=O)[C@@H](NC=O)C(C)(C)C)C(=O)NSC1CC1
InChIInChI=1S/C21H34N4O4S/c1-6-11-21(5,19(29)24-30-14-9-10-14)23-17(27)15-8-7-12-25(15)18(28)16(22-13-26)20(2,3)4/h6,13-16H,1,7-12H2,2-5H3,(H,22,26)(H,23,27)(H,24,29)/t15?,16-,21-/m1/s1
InChIKeyMGNYFGUSVMFCLV-VWDLYUFVSA-N
XLogP1.52
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide
CID 143353105
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide
CID 70322014
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332502
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143354355
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143314594
1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;ethane;methanol;3-methylpentane;propane;N-prop-2-enylformamide
CID 143350939
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
[(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143323777
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143354931
N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide
CID 143403801
tert-butyl N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;dichloromethane
CID 158953740

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143661603) is N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C=CC[C@@](C)(NC(=O)C1CCCN1C(=O)[C@@H](NC=O)C(C)(C)C)C(=O)NSC1CC1.
What is the InChIKey of N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MGNYFGUSVMFCLV-VWDLYUFVSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-6-11-21(5,19(29)24-30-14-9-10-14)23-17(27)15-8-7-12-25(15)18(28)16(22-13-26)20(2,3)4/h6,13-16H,1,7-12H2,2-5H3,(H,22,26)(H,23,27)(H,24,29)/t15?,16-,21-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 438.59 g/mol, XLogP of 1.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143661603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).