tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C50H79N3O15 — CID 167547501

IUPACtert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESC#C[C@@H]1CC(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC.C#C[C@@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCC2)[C@H]2[C@@H]1OCC2(OC)OC.CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCC1
InChIInChI=1S/C22H34N2O6.C16H24O5.C12H21NO4/c1-7-14-12-24(18-17(14)29-13-22(18,27-5)28-6)19(25)16(15-10-8-9-11-15)23-20(26)30-21(2,3)4;1-7-10-8-11(14(17)21-15(2,3)4)12-13(10)20-9-16(12,18-5)19-6;1-12(2,3)17-11(16)13-9(10(14)15)8-6-4-5-7-8/h1,14-18H,8-13H2,2-6H3,(H,23,26);1,10-13H,8-9H2,2-6H3;8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t14-,16+,17-,18+;10-,11?,12+,13-;9-/m110/s1
InChIKeyBZCWGZJRKLHVJE-QUBSPTPRSA-N
MW962.19 g/mol
LogP5.67
Rot. Bonds11

About tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 167547501) has the molecular formula C50H79N3O15 and a molecular weight of 962.19 g/mol. Its IUPAC name is tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Nametert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID167547501
Molecular FormulaC50H79N3O15
Molecular Weight962.19 g/mol
Exact Mass961.55
IUPAC Nametert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESC#C[C@@H]1CC(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC.C#C[C@@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCC2)[C@H]2[C@@H]1OCC2(OC)OC.CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCC1
InChIInChI=1S/C22H34N2O6.C16H24O5.C12H21NO4/c1-7-14-12-24(18-17(14)29-13-22(18,27-5)28-6)19(25)16(15-10-8-9-11-15)23-20(26)30-21(2,3)4;1-7-10-8-11(14(17)21-15(2,3)4)12-13(10)20-9-16(12,18-5)19-6;1-12(2,3)17-11(16)13-9(10(14)15)8-6-4-5-7-8/h1,14-18H,8-13H2,2-6H3,(H,23,26);1,10-13H,8-9H2,2-6H3;8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t14-,16+,17-,18+;10-,11?,12+,13-;9-/m110/s1
InChIKeyBZCWGZJRKLHVJE-QUBSPTPRSA-N
XLogP5.67
TPSA215.95 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.19
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 118910781
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
(3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate
CID 159710434
1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid
CID 67280654
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 84709491
methyl (1R,2S,5S)-3-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167482049
4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid
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tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate
CID 165471005

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 167547501) is tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is C#C[C@@H]1CC(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC.C#C[C@@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCC2)[C@H]2[C@@H]1OCC2(OC)OC.CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCC1.
What is the InChIKey of tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is BZCWGZJRKLHVJE-QUBSPTPRSA-N. The full InChI is InChI=1S/C22H34N2O6.C16H24O5.C12H21NO4/c1-7-14-12-24(18-17(14)29-13-22(18,27-5)28-6)19(25)16(15-10-8-9-11-15)23-20(26)30-21(2,3)4;1-7-10-8-11(14(17)21-15(2,3)4)12-13(10)20-9-16(12,18-5)19-6;1-12(2,3)17-11(16)13-9(10(14)15)8-6-4-5-7-8/h1,14-18H,8-13H2,2-6H3,(H,23,26);1,10-13H,8-9H2,2-6H3;8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t14-,16+,17-,18+;10-,11?,12+,13-;9-/m110/s1.
What are the key properties of tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 962.19 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 167547501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).