(2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C38H53N7O7 — CID 143354799

About (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143354799) has the molecular formula C38H53N7O7 and a molecular weight of 719.88 g/mol. Its IUPAC name is (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143354799
• Molecular Formula: C38H53N7O7
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.40
• IUPAC Name: (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c2c#cncc2C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C38H53N7O7/c1-10-15-40-32(48)29(46)26(18-22-11-12-22)41-31(47)28-23(21(2)3)14-17-44(28)35(51)30(38(7,8)9)43-36(52)42-27(37(4,5)6)20-45-33(49)24-13-16-39-19-25(24)34(45)50/h10,19,21-23,26-28,30H,1,11-12,14-15,17-18,20H2,2-9H3,(H,40,48)(H,41,47)(H2,42,43,52)/t23-,26?,27-,28+,30-/m1/s1
• InChIKey: VJKYHZPGVQRGRX-QCIGGWROSA-N
• XLogP: 2.44
• TPSA: 186.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	2.44
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143354799) is (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c2c#cncc2C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is VJKYHZPGVQRGRX-QCIGGWROSA-N. The full InChI is InChI=1S/C38H53N7O7/c1-10-15-40-32(48)29(46)26(18-22-11-12-22)41-31(47)28-23(21(2)3)14-17-44(28)35(51)30(38(7,8)9)43-36(52)42-27(37(4,5)6)20-45-33(49)24-13-16-39-19-25(24)34(45)50/h10,19,21-23,26-28,30H,1,11-12,14-15,17-18,20H2,2-9H3,(H,40,48)(H,41,47)(H2,42,43,52)/t23-,26?,27-,28+,30-/m1/s1.

What are the key properties of (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 719.88 g/mol, XLogP of 2.44, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-1-(1,3-dioxo-6,7-didehydropyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143354799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).