(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide

About (2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 70310492) has the molecular formula C26H45N5O5 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide
PubChem CID	70310492
Molecular Formula	C26H45N5O5
Molecular Weight	507.68 g/mol
Exact Mass	507.34
IUPAC Name	(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide
SMILES	CCC[C@H](NC(=O)[C@@H]1C(C)CCN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChI	InChI=1S/C26H45N5O5/c1-9-10-17(19(32)22(34)27-16-11-12-16)28-21(33)18-15(2)13-14-31(18)23(35)20(25(3,4)5)29-24(36)30-26(6,7)8/h15-18,20H,9-14H2,1-8H3,(H,27,34)(H,28,33)(H2,29,30,36)/t15?,17-,18-,20+/m0/s1
InChIKey	CJPNYXPACUJPKB-OULGXQHESA-N
XLogP	1.87
TPSA	136.71 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide (CID 70310492) is (2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C(C)CCN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide?

The InChIKey is CJPNYXPACUJPKB-OULGXQHESA-N. The full InChI is InChI=1S/C26H45N5O5/c1-9-10-17(19(32)22(34)27-16-11-12-16)28-21(33)18-15(2)13-14-31(18)23(35)20(25(3,4)5)29-24(36)30-26(6,7)8/h15-18,20H,9-14H2,1-8H3,(H,27,34)(H,28,33)(H2,29,30,36)/t15?,17-,18-,20+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 507.68 g/mol, XLogP of 1.87, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70310492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).