methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate

C40H63N5O16 — CID 161420708

IUPACmethyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC#CCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](/N=C(\CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]1NC(C)=O)[C@H](O)CNC(=O)C1CC1
InChIInChI=1S/C40H63N5O16/c1-10-14-54-16-18-56-20-21-57-19-17-55-15-13-41-37(51)59-33(28(47)24-42-35(49)26-11-12-26)34-32(43-25(2)46)27(22-29(58-34)36(50)53-9)44-30(23-31(48)60-39(3,4)5)45-38(52)61-40(6,7)8/h1,22,26-28,32-34,47H,11-21,23-24H2,2-9H3,(H,41,51)(H,42,49)(H,43,46)(H,44,45,52)/t27-,28+,32+,33+,34+/m0/s1
InChIKeyVWRRPLLVDHGBEJ-AQZRYCELSA-N
MW869.96 g/mol
LogP0.65
Rot. Bonds24

About methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 161420708) has the molecular formula C40H63N5O16 and a molecular weight of 869.96 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID161420708
Molecular FormulaC40H63N5O16
Molecular Weight869.96 g/mol
Exact Mass869.43
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC#CCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](/N=C(\CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]1NC(C)=O)[C@H](O)CNC(=O)C1CC1
InChIInChI=1S/C40H63N5O16/c1-10-14-54-16-18-56-20-21-57-19-17-55-15-13-41-37(51)59-33(28(47)24-42-35(49)26-11-12-26)34-32(43-25(2)46)27(22-29(58-34)36(50)53-9)44-30(23-31(48)60-39(3,4)5)45-38(52)61-40(6,7)8/h1,22,26-28,32-34,47H,11-21,23-24H2,2-9H3,(H,41,51)(H,42,49)(H,43,46)(H,44,45,52)/t27-,28+,32+,33+,34+/m0/s1
InChIKeyVWRRPLLVDHGBEJ-AQZRYCELSA-N
XLogP0.65
TPSA266.20 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.96
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 161420708) is methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate is C#CCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](/N=C(\CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]1NC(C)=O)[C@H](O)CNC(=O)C1CC1.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is VWRRPLLVDHGBEJ-AQZRYCELSA-N. The full InChI is InChI=1S/C40H63N5O16/c1-10-14-54-16-18-56-20-21-57-19-17-55-15-13-41-37(51)59-33(28(47)24-42-35(49)26-11-12-26)34-32(43-25(2)46)27(22-29(58-34)36(50)53-9)44-30(23-31(48)60-39(3,4)5)45-38(52)61-40(6,7)8/h1,22,26-28,32-34,47H,11-21,23-24H2,2-9H3,(H,41,51)(H,42,49)(H,43,46)(H,44,45,52)/t27-,28+,32+,33+,34+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 869.96 g/mol, XLogP of 0.65, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]-4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 161420708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).