tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate

C42H57N7O8S2 — CID 45268791

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
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](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H57N7O8S2/c1-8-26-21-42(26,38(51)48-59(53,54)29-15-16-29)47-35-19-28(22-49(35)37(50)36(25-12-10-9-11-13-25)46-40(52)57-41(4,5)6)56-34-20-32(33-23-58-39(45-33)43-24(2)3)44-31-18-27(55-7)14-17-30(31)34/h8,14,17-18,20,23-26,28-29,35-36,47H,1,9-13,15-16,19,21-22H2,2-7H3,(H,43,45)(H,46,52)(H,48,51)/t26-,28-,35+,36+,42-/m1/s1
InChIKeyKMLLRCWEKLZHKZ-LRKRBJEASA-N
MW852.09 g/mol
LogP6.11
Rot. Bonds15

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 45268791) has the molecular formula C42H57N7O8S2 and a molecular weight of 852.09 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID45268791
Molecular FormulaC42H57N7O8S2
Molecular Weight852.09 g/mol
Exact Mass851.37
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
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](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H57N7O8S2/c1-8-26-21-42(26,38(51)48-59(53,54)29-15-16-29)47-35-19-28(22-49(35)37(50)36(25-12-10-9-11-13-25)46-40(52)57-41(4,5)6)56-34-20-32(33-23-58-39(45-33)43-24(2)3)44-31-18-27(55-7)14-17-30(31)34/h8,14,17-18,20,23-26,28-29,35-36,47H,1,9-13,15-16,19,21-22H2,2-7H3,(H,43,45)(H,46,52)(H,48,51)/t26-,28-,35+,36+,42-/m1/s1
InChIKeyKMLLRCWEKLZHKZ-LRKRBJEASA-N
XLogP6.11
TPSA190.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.09
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 45268791) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate 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](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is KMLLRCWEKLZHKZ-LRKRBJEASA-N. The full InChI is InChI=1S/C42H57N7O8S2/c1-8-26-21-42(26,38(51)48-59(53,54)29-15-16-29)47-35-19-28(22-49(35)37(50)36(25-12-10-9-11-13-25)46-40(52)57-41(4,5)6)56-34-20-32(33-23-58-39(45-33)43-24(2)3)44-31-18-27(55-7)14-17-30(31)34/h8,14,17-18,20,23-26,28-29,35-36,47H,1,9-13,15-16,19,21-22H2,2-7H3,(H,43,45)(H,46,52)(H,48,51)/t26-,28-,35+,36+,42-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 852.09 g/mol, XLogP of 6.11, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 45268791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).