1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide

C23H39N5O3 — CID 163386411

IUPAC1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)/C(CNC(=O)C1CCCN1C(=O)[C@@H](N/C=C(\N)C1CC1)C(C)(C)C)=C(/C)N
InChIInChI=1S/C23H39N5O3/c1-6-19(29)16(14(2)24)12-27-21(30)18-8-7-11-28(18)22(31)20(23(3,4)5)26-13-17(25)15-9-10-15/h13,15,18,20,26H,6-12,24-25H2,1-5H3,(H,27,30)/b16-14-,17-13-/t18?,20-/m1/s1
InChIKeyDTNKTNBVZDCRAY-KJAZHRHBSA-N
MW433.60 g/mol
LogP1.52
Rot. Bonds9

About 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide

1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide (PubChem CID 163386411) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide
PubChem CID163386411
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC Name1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)/C(CNC(=O)C1CCCN1C(=O)[C@@H](N/C=C(\N)C1CC1)C(C)(C)C)=C(/C)N
InChIInChI=1S/C23H39N5O3/c1-6-19(29)16(14(2)24)12-27-21(30)18-8-7-11-28(18)22(31)20(23(3,4)5)26-13-17(25)15-9-10-15/h13,15,18,20,26H,6-12,24-25H2,1-5H3,(H,27,30)/b16-14-,17-13-/t18?,20-/m1/s1
InChIKeyDTNKTNBVZDCRAY-KJAZHRHBSA-N
XLogP1.52
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(3S)-2-[[(E,3S)-2,5-dimethyl-6-[(2R)-2-methylpyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-4,4-dimethylpent-1-en-3-yl]-3,3-dimethyl-2-(methylamino)butanamide
CID 60043923
(2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143361614
(2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide
CID 174010471
(2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 174010472
(Z)-2-amino-N-[1-(5-azaspiro[2.4]heptan-5-yl)-3-methyl-1-oxobutan-2-yl]-4-oxopent-2-enamide
CID 176958833
N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-methyl-2-buten-1-yl)-3-pyrrolidinyl]-4-hydroxy-6-methylnicotinamide
CID 72847982
N-{(3R,5S)-1-butyl-5-[(diethylamino)carbonyl]-3-pyrrolidinyl}-4-hydroxy-6-methylnicotinamide
CID 72859449
(2S,4S)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-[(4-hydroxy-3,5-dimethyl-2-pyridinyl)methyl]-2-pyrrolidinecarboxamide
CID 72908048
N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methyl-3-pyrrolidinyl}-4-hydroxy-6-methylnicotinamide
CID 72938186
N-methyl-1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 103716730
N,N-dimethyl-1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 103717423
N-cyclopropyl-1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 103717612

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide (CID 163386411) is 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide is CCC(=O)/C(CNC(=O)C1CCCN1C(=O)[C@@H](N/C=C(\N)C1CC1)C(C)(C)C)=C(/C)N.
What is the InChIKey of 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide?
The InChIKey is DTNKTNBVZDCRAY-KJAZHRHBSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-6-19(29)16(14(2)24)12-27-21(30)18-8-7-11-28(18)22(31)20(23(3,4)5)26-13-17(25)15-9-10-15/h13,15,18,20,26H,6-12,24-25H2,1-5H3,(H,27,30)/b16-14-,17-13-/t18?,20-/m1/s1.
What are the key properties of 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide?
1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[(2Z)-2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163386411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).