(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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

C47H56FN7O8S — CID 89386491

IUPAC(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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
SMILESC=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](C(=O)c1ccc(F)cc1)C(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C47H56FN7O8S/c1-7-29-22-47(29,44(59)60)54-42(57)37-20-32(63-38-21-35(36-24-64-46(51-36)49-26(4)5)50-34-19-31(62-6)17-18-33(34)38)23-55(37)43(58)40(27-11-9-8-10-12-27)53-45(61)52-39(25(2)3)41(56)28-13-15-30(48)16-14-28/h7,13-19,21,24-27,29,32,37,39-40H,1,8-12,20,22-23H2,2-6H3,(H,49,51)(H,54,57)(H,59,60)(H2,52,53,61)/t29?,32-,37+,39+,40+,47-/m1/s1
InChIKeyAPSPJARWEBFKFD-WBUZWJQMSA-N
MW898.07 g/mol
LogP6.98
Rot. Bonds17

About (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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 89386491) has the molecular formula C47H56FN7O8S and a molecular weight of 898.07 g/mol. Its IUPAC name is (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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 CID89386491
Molecular FormulaC47H56FN7O8S
Molecular Weight898.07 g/mol
Exact Mass897.39
IUPAC Name(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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
SMILESC=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](C(=O)c1ccc(F)cc1)C(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C47H56FN7O8S/c1-7-29-22-47(29,44(59)60)54-42(57)37-20-32(63-38-21-35(36-24-64-46(51-36)49-26(4)5)50-34-19-31(62-6)17-18-33(34)38)23-55(37)43(58)40(27-11-9-8-10-12-27)53-45(61)52-39(25(2)3)41(56)28-13-15-30(48)16-14-28/h7,13-19,21,24-27,29,32,37,39-40H,1,8-12,20,22-23H2,2-6H3,(H,49,51)(H,54,57)(H,59,60)(H2,52,53,61)/t29?,32-,37+,39+,40+,47-/m1/s1
InChIKeyAPSPJARWEBFKFD-WBUZWJQMSA-N
XLogP6.98
TPSA201.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.07
LogP ≤ 56.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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 89386491) is (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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](C(=O)c1ccc(F)cc1)C(C)C)C1CCCCC1)C(=O)O.
What is the InChIKey of (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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 APSPJARWEBFKFD-WBUZWJQMSA-N. The full InChI is InChI=1S/C47H56FN7O8S/c1-7-29-22-47(29,44(59)60)54-42(57)37-20-32(63-38-21-35(36-24-64-46(51-36)49-26(4)5)50-34-19-31(62-6)17-18-33(34)38)23-55(37)43(58)40(27-11-9-8-10-12-27)53-45(61)52-39(25(2)3)41(56)28-13-15-30(48)16-14-28/h7,13-19,21,24-27,29,32,37,39-40H,1,8-12,20,22-23H2,2-6H3,(H,49,51)(H,54,57)(H,59,60)(H2,52,53,61)/t29?,32-,37+,39+,40+,47-/m1/s1.
What are the key properties of (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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 898.07 g/mol, XLogP of 6.98, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-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 89386491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).