(2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide

C32H52N6O7 — CID 143352719

About (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide

(2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide (PubChem CID 143352719) has the molecular formula C32H52N6O7 and a molecular weight of 632.80 g/mol. Its IUPAC name is (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide
• PubChem CID: 143352719
• Molecular Formula: C32H52N6O7
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.39
• IUPAC Name: (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C(=C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CCC1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H52N6O7/c1-10-12-20(25(41)28(43)33-16-11-2)34-27(42)24-19(3)15-17-37(24)29(44)26(32(7,8)9)36-30(45)35-21(31(4,5)6)18-38-22(39)13-14-23(38)40/h11,20-22,24,26,39H,2-3,10,12-18H2,1,4-9H3,(H,33,43)(H,34,42)(H2,35,36,45)/t20?,21-,22?,24+,26-/m1/s1
• InChIKey: MBKHCQOMOXCQTO-UBUIZXFCSA-N
• XLogP: 1.37
• TPSA: 177.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
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)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide (CID 143352719) is (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C(=C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CCC1O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide?

The InChIKey is MBKHCQOMOXCQTO-UBUIZXFCSA-N. The full InChI is InChI=1S/C32H52N6O7/c1-10-12-20(25(41)28(43)33-16-11-2)34-27(42)24-19(3)15-17-37(24)29(44)26(32(7,8)9)36-30(45)35-21(31(4,5)6)18-38-22(39)13-14-23(38)40/h11,20-22,24,26,39H,2-3,10,12-18H2,1,4-9H3,(H,33,43)(H,34,42)(H2,35,36,45)/t20?,21-,22?,24+,26-/m1/s1.

What are the key properties of (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide?

(2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide has a molecular weight of 632.80 g/mol, XLogP of 1.37, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-5-oxopyrrolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 143352719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).