(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C31H49N5O6 — CID 163673125

IUPAC(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC=C(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1
InChIInChI=1S/C31H49N5O6/c1-16(2)20-13-14-36(23(20)28(40)33-21(25(38)27(32)39)15-18-9-8-10-18)29(41)26(31(5,6)7)35-30(42)34-22(17(3)4)24(37)19-11-12-19/h16,18-23,26H,3,8-15H2,1-2,4-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t20-,21?,22+,23+,26-/m1/s1
InChIKeyJEHORTNJFFLVMI-AHWSFCQRSA-N
MW587.76 g/mol
LogP2.23
Rot. Bonds13

About (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163673125) has the molecular formula C31H49N5O6 and a molecular weight of 587.76 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID163673125
Molecular FormulaC31H49N5O6
Molecular Weight587.76 g/mol
Exact Mass587.37
IUPAC Name(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC=C(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1
InChIInChI=1S/C31H49N5O6/c1-16(2)20-13-14-36(23(20)28(40)33-21(25(38)27(32)39)15-18-9-8-10-18)29(41)26(31(5,6)7)35-30(42)34-22(17(3)4)24(37)19-11-12-19/h16,18-23,26H,3,8-15H2,1-2,4-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t20-,21?,22+,23+,26-/m1/s1
InChIKeyJEHORTNJFFLVMI-AHWSFCQRSA-N
XLogP2.23
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.76
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163673125) is (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=C(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1.
What is the InChIKey of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is JEHORTNJFFLVMI-AHWSFCQRSA-N. The full InChI is InChI=1S/C31H49N5O6/c1-16(2)20-13-14-36(23(20)28(40)33-21(25(38)27(32)39)15-18-9-8-10-18)29(41)26(31(5,6)7)35-30(42)34-22(17(3)4)24(37)19-11-12-19/h16,18-23,26H,3,8-15H2,1-2,4-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t20-,21?,22+,23+,26-/m1/s1.
What are the key properties of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 587.76 g/mol, XLogP of 2.23, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163673125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).