(2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid

C26H43N5O12 — CID 166661728

IUPAC(2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#CCOCCOCCOCCOCCN(C)C(=O)O[C@@H]([C@H]1OC(C(=O)O)=C[C@@H](N/C(N)=N/C)[C@@H]1NC(C)=O)[C@H](O)CO
InChIInChI=1S/C26H43N5O12/c1-5-7-38-9-11-40-13-14-41-12-10-39-8-6-31(4)26(37)43-22(19(34)16-32)23-21(29-17(2)33)18(30-25(27)28-3)15-20(42-23)24(35)36/h1,15,18-19,21-23,32,34H,6-14,16H2,2-4H3,(H,29,33)(H,35,36)(H3,27,28,30)/t18-,19-,21+,22-,23+/m1/s1
InChIKeyLKHLNASRAGOXHZ-KRQRVDPASA-N
MW617.65 g/mol
LogP-2.75
Rot. Bonds20

About (2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 166661728) has the molecular formula C26H43N5O12 and a molecular weight of 617.65 g/mol. Its IUPAC name is (2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID166661728
Molecular FormulaC26H43N5O12
Molecular Weight617.65 g/mol
Exact Mass617.29
IUPAC Name(2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#CCOCCOCCOCCOCCN(C)C(=O)O[C@@H]([C@H]1OC(C(=O)O)=C[C@@H](N/C(N)=N/C)[C@@H]1NC(C)=O)[C@H](O)CO
InChIInChI=1S/C26H43N5O12/c1-5-7-38-9-11-40-13-14-41-12-10-39-8-6-31(4)26(37)43-22(19(34)16-32)23-21(29-17(2)33)18(30-25(27)28-3)15-20(42-23)24(35)36/h1,15,18-19,21-23,32,34H,6-14,16H2,2-4H3,(H,29,33)(H,35,36)(H3,27,28,30)/t18-,19-,21+,22-,23+/m1/s1
InChIKeyLKHLNASRAGOXHZ-KRQRVDPASA-N
XLogP-2.75
TPSA232.96 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 5-2.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 166661728) is (2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCCN(C)C(=O)O[C@@H]([C@H]1OC(C(=O)O)=C[C@@H](N/C(N)=N/C)[C@@H]1NC(C)=O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is LKHLNASRAGOXHZ-KRQRVDPASA-N. The full InChI is InChI=1S/C26H43N5O12/c1-5-7-38-9-11-40-13-14-41-12-10-39-8-6-31(4)26(37)43-22(19(34)16-32)23-21(29-17(2)33)18(30-25(27)28-3)15-20(42-23)24(35)36/h1,15,18-19,21-23,32,34H,6-14,16H2,2-4H3,(H,29,33)(H,35,36)(H3,27,28,30)/t18-,19-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 617.65 g/mol, XLogP of -2.75, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-4-[(N'-methylcarbamimidoyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 166661728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).