trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C38H49ClN4O11 — CID 89418893

About trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 89418893) has the molecular formula C38H49ClN4O11 and a molecular weight of 773.28 g/mol. Its IUPAC name is trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 89418893
• Molecular Formula: C38H49ClN4O11
• Molecular Weight: 773.28 g/mol
• Exact Mass: 772.31
• IUPAC Name: trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: C=C(C)[C@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(=O)N1C[C@H](Oc2cc(OCCOC)nc3c(Cl)c(OCCOC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@H]1CC
• InChI: InChI=1S/C38H49ClN4O11/c1-6-23-18-38(23,36(46)47)42-34(44)27-16-25(19-43(27)35(45)32(20(2)3)41-37(48)54-24-14-21-13-22(21)15-24)53-29-17-30(52-12-10-50-5)40-33-26(29)7-8-28(31(33)39)51-11-9-49-4/h7-8,17,21-25,27,32H,2,6,9-16,18-19H2,1,3-5H3,(H,41,48)(H,42,44)(H,46,47)/t21-,22+,23-,24?,25-,27+,32+,38-/m1/s1
• InChIKey: WADYIALGKRGIOK-ZJJJRFLCSA-N
• XLogP: 4.13
• TPSA: 184.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.28
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 89418893) is trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)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)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is C=C(C)[C@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(=O)N1C[C@H](Oc2cc(OCCOC)nc3c(Cl)c(OCCOC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@H]1CC.

What is the InChIKey of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is WADYIALGKRGIOK-ZJJJRFLCSA-N. The full InChI is InChI=1S/C38H49ClN4O11/c1-6-23-18-38(23,36(46)47)42-34(44)27-16-25(19-43(27)35(45)32(20(2)3)41-37(48)54-24-14-21-13-22(21)15-24)53-29-17-30(52-12-10-50-5)40-33-26(29)7-8-28(31(33)39)51-11-9-49-4/h7-8,17,21-25,27,32H,2,6,9-16,18-19H2,1,3-5H3,(H,41,48)(H,42,44)(H,46,47)/t21-,22+,23-,24?,25-,27+,32+,38-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 773.28 g/mol, XLogP of 4.13, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3-methylbut-3-enoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89418893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).