(2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide

C40H62N6O7 — CID 143101551

About (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143101551) has the molecular formula C40H62N6O7 and a molecular weight of 738.97 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143101551
• Molecular Formula: C40H62N6O7
• Molecular Weight: 738.97 g/mol
• Exact Mass: 738.47
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)(C)C=C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)c1c(C2CC2)c(=O)c1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C40H62N6O7/c1-13-16-25(30(47)35(51)41-19-14-2)42-34(50)26-20-24(40(10,11)15-3)21-46(26)36(52)33(39(7,8)9)44-37(53)43-27(38(4,5)6)22-45(12)29-28(23-17-18-23)31(48)32(29)49/h14-15,23-27,33H,2-3,13,16-22H2,1,4-12H3,(H,41,51)(H,42,50)(H2,43,44,53)/t24-,25?,26+,27-,33-/m1/s1
• InChIKey: WEIAEZFSOYSLCN-IMGOXBQPSA-N
• XLogP: 3.31
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.97
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide (CID 143101551) is (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)(C)C=C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)c1c(C2CC2)c(=O)c1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is WEIAEZFSOYSLCN-IMGOXBQPSA-N. The full InChI is InChI=1S/C40H62N6O7/c1-13-16-25(30(47)35(51)41-19-14-2)42-34(50)26-20-24(40(10,11)15-3)21-46(26)36(52)33(39(7,8)9)44-37(53)43-27(38(4,5)6)22-45(12)29-28(23-17-18-23)31(48)32(29)49/h14-15,23-27,33H,2-3,13,16-22H2,1,4-12H3,(H,41,51)(H,42,50)(H2,43,44,53)/t24-,25?,26+,27-,33-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 738.97 g/mol, XLogP of 3.31, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2-cyclopropyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143101551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).