(2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide

C30H49N5O7 — CID 143024982

About (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide

(2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 143024982) has the molecular formula C30H49N5O7 and a molecular weight of 591.75 g/mol. Its IUPAC name is (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide
• PubChem CID: 143024982
• Molecular Formula: C30H49N5O7
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.36
• IUPAC Name: (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@H](CO)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C
• InChI: InChI=1S/C30H49N5O7/c1-9-12-31-27(41)25(39)19(10-2)33-26(40)24-18(3)11-13-34(24)28(42)20(17-36)32-21(29(4,5)6)16-35-22(37)14-30(7,8)15-23(35)38/h9,18-21,24,32,36H,1,10-17H2,2-8H3,(H,31,41)(H,33,40)/t18-,19-,20-,21+,24-/m0/s1
• InChIKey: ULTTVQXMGWLREF-ROLQDKDTSA-N
• XLogP: 0.53
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide (CID 143024982) is (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@H](CO)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C.

What is the InChIKey of (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide?

The InChIKey is ULTTVQXMGWLREF-ROLQDKDTSA-N. The full InChI is InChI=1S/C30H49N5O7/c1-9-12-31-27(41)25(39)19(10-2)33-26(40)24-18(3)11-13-34(24)28(42)20(17-36)32-21(29(4,5)6)16-35-22(37)14-30(7,8)15-23(35)38/h9,18-21,24,32,36H,1,10-17H2,2-8H3,(H,31,41)(H,33,40)/t18-,19-,20-,21+,24-/m0/s1.

What are the key properties of (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide?

(2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 0.53, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143024982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).