[[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate

C50H67N6O15PS — CID 89222970

IUPAC[[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(OCOC(=O)OCC1CC1)OCOC(=O)OCC1CC1
InChIInChI=1S/C50H67N6O15PS/c1-8-32-22-50(32,72(62,68-27-66-47(60)64-24-30-13-14-30)69-28-67-48(61)65-25-31-15-16-31)55-43(57)40-20-35(23-56(40)44(58)42(49(4,5)6)54-46(59)71-33-11-9-10-12-33)70-41-21-38(39-26-73-45(53-39)51-29(2)3)52-37-19-34(63-7)17-18-36(37)41/h8,17-19,21,26,29-33,35,40,42H,1,9-16,20,22-25,27-28H2,2-7H3,(H,51,53)(H,54,59)(H,55,57)/t32-,35-,40?,42-,50+/m1/s1
InChIKeyVNSLWHQCGYTYTG-ASTSGFICSA-N
MW1055.15 g/mol
LogP8.91
Rot. Bonds23

About [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate

[[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate (PubChem CID 89222970) has the molecular formula C50H67N6O15PS and a molecular weight of 1055.15 g/mol. Its IUPAC name is [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate.

Molecular Properties

Compound Name[[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate
PubChem CID89222970
Molecular FormulaC50H67N6O15PS
Molecular Weight1055.15 g/mol
Exact Mass1054.41
IUPAC Name[[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(OCOC(=O)OCC1CC1)OCOC(=O)OCC1CC1
InChIInChI=1S/C50H67N6O15PS/c1-8-32-22-50(32,72(62,68-27-66-47(60)64-24-30-13-14-30)69-28-67-48(61)65-25-31-15-16-31)55-43(57)40-20-35(23-56(40)44(58)42(49(4,5)6)54-46(59)71-33-11-9-10-12-33)70-41-21-38(39-26-73-45(53-39)51-29(2)3)52-37-19-34(63-7)17-18-36(37)41/h8,17-19,21,26,29-33,35,40,42H,1,9-16,20,22-25,27-28H2,2-7H3,(H,51,53)(H,54,59)(H,55,57)/t32-,35-,40?,42-,50+/m1/s1
InChIKeyVNSLWHQCGYTYTG-ASTSGFICSA-N
XLogP8.91
TPSA250.60 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.15
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate with MolForge

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Related Compounds

[[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(2-methylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methylpropyl carbonate
CID 11607721
[[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(2-methylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methylpropyl carbonate
CID 59863656
[[(1S,2S)-1-[[(4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate
CID 88954990
[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 89107906
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
CID 11721939
[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 58655226
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-propan-2-ylphosphinic acid
CID 11707677
butyl-[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid
CID 88955041
[[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl benzoate
CID 11686657
[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-phenylphosphinic acid
CID 88955097
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid
CID 57394773
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(2,2,2-trifluoroethylamino)methyl]phosphinic acid
CID 59682456

Frequently Asked Questions

What is the IUPAC name of [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate?
The IUPAC name of [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate (CID 89222970) is [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate.
What is the SMILES notation for [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate?
The canonical SMILES for [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate is C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(OCOC(=O)OCC1CC1)OCOC(=O)OCC1CC1.
What is the InChIKey of [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate?
The InChIKey is VNSLWHQCGYTYTG-ASTSGFICSA-N. The full InChI is InChI=1S/C50H67N6O15PS/c1-8-32-22-50(32,72(62,68-27-66-47(60)64-24-30-13-14-30)69-28-67-48(61)65-25-31-15-16-31)55-43(57)40-20-35(23-56(40)44(58)42(49(4,5)6)54-46(59)71-33-11-9-10-12-33)70-41-21-38(39-26-73-45(53-39)51-29(2)3)52-37-19-34(63-7)17-18-36(37)41/h8,17-19,21,26,29-33,35,40,42H,1,9-16,20,22-25,27-28H2,2-7H3,(H,51,53)(H,54,59)(H,55,57)/t32-,35-,40?,42-,50+/m1/s1.
What are the key properties of [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate?
[[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate has a molecular weight of 1055.15 g/mol, XLogP of 8.91, 23 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl cyclopropylmethyl carbonate is sourced from PubChem (CID 89222970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).