(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide

C30H48N6O6 — CID 143350913

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide (PubChem CID 143350913) has the molecular formula C30H48N6O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide
• PubChem CID: 143350913
• Molecular Formula: C30H48N6O6
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.36
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)CNC(=O)[C@@H]1C[C@@H](C=C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)C)C(C)(C)C
• InChI: InChI=1S/C30H48N6O6/c1-8-13-31-27(40)23(37)16-32-26(39)22-15-20(9-2)17-36(22)28(41)25(30(5,6)7)34-29(42)33-21(19(3)4)18-35-14-11-10-12-24(35)38/h8-9,19-22,25H,1-2,10-18H2,3-7H3,(H,31,40)(H,32,39)(H2,33,34,42)/t20-,21-,22+,25-/m1/s1
• InChIKey: SFMKOXXWCFWWGM-ILSIFQBBSA-N
• XLogP: 1.13
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide (CID 143350913) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)CNC(=O)[C@@H]1C[C@@H](C=C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)C)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide?

The InChIKey is SFMKOXXWCFWWGM-ILSIFQBBSA-N. The full InChI is InChI=1S/C30H48N6O6/c1-8-13-31-27(40)23(37)16-32-26(39)22-15-20(9-2)17-36(22)28(41)25(30(5,6)7)34-29(42)33-21(19(3)4)18-35-14-11-10-12-24(35)38/h8-9,19-22,25H,1-2,10-18H2,3-7H3,(H,31,40)(H,32,39)(H2,33,34,42)/t20-,21-,22+,25-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 1.13, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143350913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).