trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C43H61N7O6S2 — CID 45268790

IUPACtrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(N[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NCCC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H61N7O6S2/c1-8-28-23-43(28,40(52)49-58(53,54)31-15-16-31)48-37-21-30(24-50(37)39(51)38(27-12-10-9-11-13-27)44-19-18-42(4,5)6)56-36-22-34(35-25-57-41(47-35)45-26(2)3)46-33-20-29(55-7)14-17-32(33)36/h8,14,17,20,22,25-28,30-31,37-38,44,48H,1,9-13,15-16,18-19,21,23-24H2,2-7H3,(H,45,47)(H,49,52)/t28-,30-,37+,38+,43-/m1/s1
InChIKeyCWMDDOKCXIDMFO-VYTZTGSZSA-N
MW836.14 g/mol
LogP6.61
Rot. Bonds17

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 45268790) has the molecular formula C43H61N7O6S2 and a molecular weight of 836.14 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
PubChem CID45268790
Molecular FormulaC43H61N7O6S2
Molecular Weight836.14 g/mol
Exact Mass835.41
IUPAC Nametrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(N[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NCCC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H61N7O6S2/c1-8-28-23-43(28,40(52)49-58(53,54)31-15-16-31)48-37-21-30(24-50(37)39(51)38(27-12-10-9-11-13-27)44-19-18-42(4,5)6)56-36-22-34(35-25-57-41(47-35)45-26(2)3)46-33-20-29(55-7)14-17-32(33)36/h8,14,17,20,22,25-28,30-31,37-38,44,48H,1,9-13,15-16,18-19,21,23-24H2,2-7H3,(H,45,47)(H,49,52)/t28-,30-,37+,38+,43-/m1/s1
InChIKeyCWMDDOKCXIDMFO-VYTZTGSZSA-N
XLogP6.61
TPSA163.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.14
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 45268790) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(N[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NCCC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
The InChIKey is CWMDDOKCXIDMFO-VYTZTGSZSA-N. The full InChI is InChI=1S/C43H61N7O6S2/c1-8-28-23-43(28,40(52)49-58(53,54)31-15-16-31)48-37-21-30(24-50(37)39(51)38(27-12-10-9-11-13-27)44-19-18-42(4,5)6)56-36-22-34(35-25-57-41(47-35)45-26(2)3)46-33-20-29(55-7)14-17-32(33)36/h8,14,17,20,22,25-28,30-31,37-38,44,48H,1,9-13,15-16,18-19,21,23-24H2,2-7H3,(H,45,47)(H,49,52)/t28-,30-,37+,38+,43-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 836.14 g/mol, XLogP of 6.61, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutylamino)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 45268790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).