(1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C48H58FN7O8S — CID 58928066

IUPAC(1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-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)C1(C)CCCCC1)C(=O)O
InChIInChI=1S/C48H58FN7O8S/c1-8-29-23-48(29,44(60)61)55-42(58)37-21-32(64-38-22-35(36-25-65-46(52-36)50-27(4)5)51-34-20-31(63-7)16-17-33(34)38)24-56(37)43(59)41(47(6)18-10-9-11-19-47)54-45(62)53-39(26(2)3)40(57)28-12-14-30(49)15-13-28/h8,12-17,20,22,25-27,29,32,37,39,41H,1,9-11,18-19,21,23-24H2,2-7H3,(H,50,52)(H,55,58)(H,60,61)(H2,53,54,62)/t29?,32-,37+,39+,41-,48-/m1/s1
InChIKeyPIOWVVGXEYXDGO-KHBUSWPHSA-N
MW912.10 g/mol
LogP7.37
Rot. Bonds17

About (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

(1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 58928066) has the molecular formula C48H58FN7O8S and a molecular weight of 912.10 g/mol. Its IUPAC name is (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID58928066
Molecular FormulaC48H58FN7O8S
Molecular Weight912.10 g/mol
Exact Mass911.41
IUPAC Name(1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-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)C1(C)CCCCC1)C(=O)O
InChIInChI=1S/C48H58FN7O8S/c1-8-29-23-48(29,44(60)61)55-42(58)37-21-32(64-38-22-35(36-25-65-46(52-36)50-27(4)5)51-34-20-31(63-7)16-17-33(34)38)24-56(37)43(59)41(47(6)18-10-9-11-19-47)54-45(62)53-39(26(2)3)40(57)28-12-14-30(49)15-13-28/h8,12-17,20,22,25-27,29,32,37,39,41H,1,9-11,18-19,21,23-24H2,2-7H3,(H,50,52)(H,55,58)(H,60,61)(H2,53,54,62)/t29?,32-,37+,39+,41-,48-/m1/s1
InChIKeyPIOWVVGXEYXDGO-KHBUSWPHSA-N
XLogP7.37
TPSA201.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.10
LogP ≤ 57.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 58928066) is (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-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)C1(C)CCCCC1)C(=O)O.
What is the InChIKey of (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is PIOWVVGXEYXDGO-KHBUSWPHSA-N. The full InChI is InChI=1S/C48H58FN7O8S/c1-8-29-23-48(29,44(60)61)55-42(58)37-21-32(64-38-22-35(36-25-65-46(52-36)50-27(4)5)51-34-20-31(63-7)16-17-33(34)38)24-56(37)43(59)41(47(6)18-10-9-11-19-47)54-45(62)53-39(26(2)3)40(57)28-12-14-30(49)15-13-28/h8,12-17,20,22,25-27,29,32,37,39,41H,1,9-11,18-19,21,23-24H2,2-7H3,(H,50,52)(H,55,58)(H,60,61)(H2,53,54,62)/t29?,32-,37+,39+,41-,48-/m1/s1.
What are the key properties of (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
(1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 912.10 g/mol, XLogP of 7.37, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58928066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).