(2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide

C31H44N6O5 — CID 59009485

IUPAC(2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N(CC(=O)NC(CC1CCC1)C(=O)C(N)=O)Cc1ccc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C31H44N6O5/c1-30(2,3)26(35-29(42)36-31(4,5)6)28(41)37(17-21-15-14-20-12-7-8-13-22(20)33-21)18-24(38)34-23(25(39)27(32)40)16-19-10-9-11-19/h7-8,12-15,19,23,26H,9-11,16-18H2,1-6H3,(H2,32,40)(H,34,38)(H2,35,36,42)/t23?,26-/m1/s1
InChIKeyOQEUDHFHYSQVFU-ANWICMFUSA-N
MW580.73 g/mol
LogP2.81
Rot. Bonds11

About (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide

(2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide (PubChem CID 59009485) has the molecular formula C31H44N6O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide
PubChem CID59009485
Molecular FormulaC31H44N6O5
Molecular Weight580.73 g/mol
Exact Mass580.34
IUPAC Name(2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N(CC(=O)NC(CC1CCC1)C(=O)C(N)=O)Cc1ccc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C31H44N6O5/c1-30(2,3)26(35-29(42)36-31(4,5)6)28(41)37(17-21-15-14-20-12-7-8-13-22(20)33-21)18-24(38)34-23(25(39)27(32)40)16-19-10-9-11-19/h7-8,12-15,19,23,26H,9-11,16-18H2,1-6H3,(H2,32,40)(H,34,38)(H2,35,36,42)/t23?,26-/m1/s1
InChIKeyOQEUDHFHYSQVFU-ANWICMFUSA-N
XLogP2.81
TPSA163.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide?
The IUPAC name of (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide (CID 59009485) is (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide.
What is the SMILES notation for (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide?
The canonical SMILES for (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide is CC(C)(C)NC(=O)N[C@H](C(=O)N(CC(=O)NC(CC1CCC1)C(=O)C(N)=O)Cc1ccc2ccccc2n1)C(C)(C)C.
What is the InChIKey of (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide?
The InChIKey is OQEUDHFHYSQVFU-ANWICMFUSA-N. The full InChI is InChI=1S/C31H44N6O5/c1-30(2,3)26(35-29(42)36-31(4,5)6)28(41)37(17-21-15-14-20-12-7-8-13-22(20)33-21)18-24(38)34-23(25(39)27(32)40)16-19-10-9-11-19/h7-8,12-15,19,23,26H,9-11,16-18H2,1-6H3,(H2,32,40)(H,34,38)(H2,35,36,42)/t23?,26-/m1/s1.
What are the key properties of (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide?
(2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide has a molecular weight of 580.73 g/mol, XLogP of 2.81, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-2-oxoethyl]-2-(tert-butylcarbamoylamino)-3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide is sourced from PubChem (CID 59009485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).