trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C46H64N6O10S — CID 89418972

About trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 89418972) has the molecular formula C46H64N6O10S and a molecular weight of 893.12 g/mol. Its IUPAC name is trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 89418972
• Molecular Formula: C46H64N6O10S
• Molecular Weight: 893.12 g/mol
• Exact Mass: 892.44
• IUPAC Name: trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OCCOC4CCCCO4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@H]1CC[C@@H](C)C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C46H64N6O10S/c1-8-28-23-46(28,42(55)56)51-40(53)36-21-31(24-52(36)41(54)39(45(5,6)7)50-44(57)62-30-13-12-27(4)19-30)61-37-22-34(35-25-63-43(49-35)47-26(2)3)48-33-20-29(14-15-32(33)37)58-17-18-60-38-11-9-10-16-59-38/h14-15,20,22,25-28,30-31,36,38-39H,8-13,16-19,21,23-24H2,1-7H3,(H,47,49)(H,50,57)(H,51,53)(H,55,56)/t27-,28-,30+,31-,36+,38?,39-,46-/m1/s1
• InChIKey: MIFKUJLIULSTQC-WXAOCMGDSA-N
• XLogP: 7.15
• TPSA: 199.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.12
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 89418972) is trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OCCOC4CCCCO4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@H]1CC[C@@H](C)C1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is MIFKUJLIULSTQC-WXAOCMGDSA-N. The full InChI is InChI=1S/C46H64N6O10S/c1-8-28-23-46(28,42(55)56)51-40(53)36-21-31(24-52(36)41(54)39(45(5,6)7)50-44(57)62-30-13-12-27(4)19-30)61-37-22-34(35-25-63-43(49-35)47-26(2)3)48-33-20-29(14-15-32(33)37)58-17-18-60-38-11-9-10-16-59-38/h14-15,20,22,25-28,30-31,36,38-39H,8-13,16-19,21,23-24H2,1-7H3,(H,47,49)(H,50,57)(H,51,53)(H,55,56)/t27-,28-,30+,31-,36+,38?,39-,46-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 893.12 g/mol, XLogP of 7.15, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,3R)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]-4-[7-[2-(oxan-2-yloxy)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89418972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).