(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C46H67N9O9S2 — CID 58769762

About (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 58769762) has the molecular formula C46H67N9O9S2 and a molecular weight of 954.23 g/mol. Its IUPAC name is (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 58769762
• Molecular Formula: C46H67N9O9S2
• Molecular Weight: 954.23 g/mol
• Exact Mass: 953.45
• IUPAC Name: (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C(C)C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C46H67N9O9S2/c1-13-28-22-46(28,41(58)59)52-39(56)35-20-30(64-36-21-33(34-25-65-43(49-34)47-26(2)3)48-32-19-29(63-12)15-16-31(32)36)23-54(35)40(57)38(45(9,10)11)51-42(60)50-37(44(6,7)8)24-53-17-14-18-55(27(4)5)66(53,61)62/h13,15-16,19,21,25-28,30,35,37-38H,1,14,17-18,20,22-24H2,2-12H3,(H,47,49)(H,52,56)(H,58,59)(H2,50,51,60)/t28?,30-,35+,37-,38-,46-/m1/s1
• InChIKey: BNDGMYKWWCMCLI-GKKXIHRPSA-N
• XLogP: 5.47
• TPSA: 224.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.23
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 58769762) is (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C(C)C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)O.

What is the InChIKey of (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is BNDGMYKWWCMCLI-GKKXIHRPSA-N. The full InChI is InChI=1S/C46H67N9O9S2/c1-13-28-22-46(28,41(58)59)52-39(56)35-20-30(64-36-21-33(34-25-65-43(49-34)47-26(2)3)48-32-19-29(63-12)15-16-31(32)36)23-54(35)40(57)38(45(9,10)11)51-42(60)50-37(44(6,7)8)24-53-17-14-18-55(27(4)5)66(53,61)62/h13,15-16,19,21,25-28,30,35,37-38H,1,14,17-18,20,22-24H2,2-12H3,(H,47,49)(H,52,56)(H,58,59)(H2,50,51,60)/t28?,30-,35+,37-,38-,46-/m1/s1.

What are the key properties of (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 954.23 g/mol, XLogP of 5.47, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 58769762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).