(2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide

C34H57N7O7 — CID 143351998

About (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143351998) has the molecular formula C34H57N7O7 and a molecular weight of 675.87 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143351998
• Molecular Formula: C34H57N7O7
• Molecular Weight: 675.87 g/mol
• Exact Mass: 675.43
• IUPAC Name: (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N(C)[C@H](CN1C(=O)CNC1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C34H57N7O7/c1-10-12-13-14-16-22(26(43)29(45)35-18-11-2)37-28(44)23-17-15-19-40(23)30(46)27(34(6,7)8)38-32(48)39(9)24(33(3,4)5)21-41-25(42)20-36-31(41)47/h11,22-24,27H,2,10,12-21H2,1,3-9H3,(H,35,45)(H,36,47)(H,37,44)(H,38,48)/t22?,23-,24+,27+/m0/s1
• InChIKey: YXWOFEOXVMXNPS-OICUMVQSSA-N
• XLogP: 2.33
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.87
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide (CID 143351998) is (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N(C)[C@H](CN1C(=O)CNC1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is YXWOFEOXVMXNPS-OICUMVQSSA-N. The full InChI is InChI=1S/C34H57N7O7/c1-10-12-13-14-16-22(26(43)29(45)35-18-11-2)37-28(44)23-17-15-19-40(23)30(46)27(34(6,7)8)38-32(48)39(9)24(33(3,4)5)21-41-25(42)20-36-31(41)47/h11,22-24,27H,2,10,12-21H2,1,3-9H3,(H,35,45)(H,36,47)(H,37,44)(H,38,48)/t22?,23-,24+,27+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 675.87 g/mol, XLogP of 2.33, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[[(2S)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]-methylcarbamoyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143351998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).