(2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide

C33H56N6O7S — CID 143362408

About (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide

(2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide (PubChem CID 143362408) has the molecular formula C33H56N6O7S and a molecular weight of 680.91 g/mol. Its IUPAC name is (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide
• PubChem CID: 143362408
• Molecular Formula: C33H56N6O7S
• Molecular Weight: 680.91 g/mol
• Exact Mass: 680.39
• IUPAC Name: (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C[C@@H](C=C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C33H56N6O7S/c1-10-13-15-23(26(40)29(42)34-16-11-2)35-28(41)24-19-22(12-3)20-39(24)30(43)27(33(7,8)9)37-31(44)36-25(32(4,5)6)21-38-17-14-18-47(38,45)46/h11-12,22-25,27H,2-3,10,13-21H2,1,4-9H3,(H,34,42)(H,35,41)(H2,36,37,44)/t22-,23?,24+,25-,27-/m1/s1
• InChIKey: FTNWBGBYSXDPND-MVRVLGECSA-N
• XLogP: 2.10
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.91
LogP ≤ 5	2.10
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,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide (CID 143362408) is (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C[C@@H](C=C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide?

The InChIKey is FTNWBGBYSXDPND-MVRVLGECSA-N. The full InChI is InChI=1S/C33H56N6O7S/c1-10-13-15-23(26(40)29(42)34-16-11-2)35-28(41)24-19-22(12-3)20-39(24)30(43)27(33(7,8)9)37-31(44)36-25(32(4,5)6)21-38-17-14-18-47(38,45)46/h11-12,22-25,27H,2-3,10,13-21H2,1,4-9H3,(H,34,42)(H,35,41)(H2,36,37,44)/t22-,23?,24+,25-,27-/m1/s1.

What are the key properties of (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide?

(2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide has a molecular weight of 680.91 g/mol, XLogP of 2.10, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143362408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).