tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H58N8O9S — CID 89042645

About tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89042645) has the molecular formula C47H58N8O9S and a molecular weight of 911.09 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89042645
• Molecular Formula: C47H58N8O9S
• Molecular Weight: 911.09 g/mol
• Exact Mass: 910.40
• IUPAC Name: tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc2c(O[C@H]3C[C@@H](C(=O)NC4C/C=C/CCCC(=O)Nc5ccccc5NC(=O)C4=O)N(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C47H58N8O9S/c1-26(2)40(54-46(61)64-47(5,6)7)44(60)55-24-29(63-38-23-35(36-25-65-45(53-36)48-27(3)4)49-34-21-28(62-8)19-20-30(34)38)22-37(55)42(58)52-33-17-11-9-10-12-18-39(56)50-31-15-13-14-16-32(31)51-43(59)41(33)57/h9,11,13-16,19-21,23,25-27,29,33,37,40H,10,12,17-18,22,24H2,1-8H3,(H,48,53)(H,50,56)(H,51,59)(H,52,58)(H,54,61)/b11-9+/t29-,33?,37-,40+/m0/s1
• InChIKey: PLIYJKVRGYJHHY-XMJRIZFVSA-N
• XLogP: 6.85
• TPSA: 219.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.09
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89042645) is tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc2c(O[C@H]3C[C@@H](C(=O)NC4C/C=C/CCCC(=O)Nc5ccccc5NC(=O)C4=O)N(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PLIYJKVRGYJHHY-XMJRIZFVSA-N. The full InChI is InChI=1S/C47H58N8O9S/c1-26(2)40(54-46(61)64-47(5,6)7)44(60)55-24-29(63-38-23-35(36-25-65-45(53-36)48-27(3)4)49-34-21-28(62-8)19-20-30(34)38)22-37(55)42(58)52-33-17-11-9-10-12-18-39(56)50-31-15-13-14-16-32(31)51-43(59)41(33)57/h9,11,13-16,19-21,23,25-27,29,33,37,40H,10,12,17-18,22,24H2,1-8H3,(H,48,53)(H,50,56)(H,51,59)(H,52,58)(H,54,61)/b11-9+/t29-,33?,37-,40+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 911.09 g/mol, XLogP of 6.85, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89042645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).