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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C39H47BrN6O7S — CID 45138085

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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 45138085) has the molecular formula C39H47BrN6O7S and a molecular weight of 823.81 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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 45138085
• Molecular Formula: C39H47BrN6O7S
• Molecular Weight: 823.81 g/mol
• Exact Mass: 822.24
• 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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]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)CC1CC1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C39H47BrN6O7S/c1-5-23-17-39(23,37(50)51)45-35(48)28-15-24(18-46(28)36(49)33(22-8-6-7-9-22)44-31(47)14-21-10-11-21)53-30-16-26(27-19-54-38(43-27)41-20(2)3)42-34-25(30)12-13-29(52-4)32(34)40/h5,12-13,16,19-24,28,33H,1,6-11,14-15,17-18H2,2-4H3,(H,41,43)(H,44,47)(H,45,48)(H,50,51)/t23-,24-,28+,33+,39-/m1/s1
• InChIKey: MGQURCXRIWEIBJ-QMRLMANPSA-N
• XLogP: 5.92
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.81
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 45138085) 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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]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)CC1CC1)C1CCCC1)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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is MGQURCXRIWEIBJ-QMRLMANPSA-N. The full InChI is InChI=1S/C39H47BrN6O7S/c1-5-23-17-39(23,37(50)51)45-35(48)28-15-24(18-46(28)36(49)33(22-8-6-7-9-22)44-31(47)14-21-10-11-21)53-30-16-26(27-19-54-38(43-27)41-20(2)3)42-34-25(30)12-13-29(52-4)32(34)40/h5,12-13,16,19-24,28,33H,1,6-11,14-15,17-18H2,2-4H3,(H,41,43)(H,44,47)(H,45,48)(H,50,51)/t23-,24-,28+,33+,39-/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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 823.81 g/mol, XLogP of 5.92, 15 rotatable bonds, 4 hydrogen bond donors, and 10 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-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 45138085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).