(2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C27H44N6O7 — CID 143354694

About (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143354694) has the molecular formula C27H44N6O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143354694
• Molecular Formula: C27H44N6O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.33
• IUPAC Name: (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NCC(=O)N1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C27H44N6O7/c1-6-9-18(21(35)24(37)28-11-7-2)30-23(36)19-10-8-12-33(19)25(38)22(27(3,4)5)31-26(39)29-17-20(34)32-13-15-40-16-14-32/h7,18-19,22H,2,6,8-17H2,1,3-5H3,(H,28,37)(H,30,36)(H2,29,31,39)/t18?,19-,22?/m0/s1
• InChIKey: KZGYRIOEBFAECD-LVIWNVNYSA-N
• XLogP: -0.29
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 143354694) is (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NCC(=O)N1CCOCC1)C(C)(C)C.

What is the InChIKey of (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is KZGYRIOEBFAECD-LVIWNVNYSA-N. The full InChI is InChI=1S/C27H44N6O7/c1-6-9-18(21(35)24(37)28-11-7-2)30-23(36)19-10-8-12-33(19)25(38)22(27(3,4)5)31-26(39)29-17-20(34)32-13-15-40-16-14-32/h7,18-19,22H,2,6,8-17H2,1,3-5H3,(H,28,37)(H,30,36)(H2,29,31,39)/t18?,19-,22?/m0/s1.

What are the key properties of (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 564.68 g/mol, XLogP of -0.29, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143354694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).