trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C38H45BrN6O8S — CID 88945684

About trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 88945684) has the molecular formula C38H45BrN6O8S and a molecular weight of 825.78 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 88945684
• Molecular Formula: C38H45BrN6O8S
• Molecular Weight: 825.78 g/mol
• Exact Mass: 824.22
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(=C)C)C(=O)O
• InChI: InChI=1S/C38H45BrN6O8S/c1-7-21-16-38(21,35(48)49)44-33(46)27-14-23(17-45(27)34(47)31(19(2)3)43-37(50)53-22-10-8-9-11-22)52-29-15-25(26-18-54-36(42-26)40-20(4)5)41-32-24(29)12-13-28(51-6)30(32)39/h7,12-13,15,18,20-23,27,31H,1-2,8-11,14,16-17H2,3-6H3,(H,40,42)(H,43,50)(H,44,46)(H,48,49)/t21-,23-,27+,31+,38-/m1/s1
• InChIKey: NBSXHCMROZGRLY-VHESZPNBSA-N
• XLogP: 6.06
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.78
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 88945684) is trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(=C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is NBSXHCMROZGRLY-VHESZPNBSA-N. The full InChI is InChI=1S/C38H45BrN6O8S/c1-7-21-16-38(21,35(48)49)44-33(46)27-14-23(17-45(27)34(47)31(19(2)3)43-37(50)53-22-10-8-9-11-22)52-29-15-25(26-18-54-36(42-26)40-20(4)5)41-32-24(29)12-13-28(51-6)30(32)39/h7,12-13,15,18,20-23,27,31H,1-2,8-11,14,16-17H2,3-6H3,(H,40,42)(H,43,50)(H,44,46)(H,48,49)/t21-,23-,27+,31+,38-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 825.78 g/mol, XLogP of 6.06, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88945684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).