(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C49H81N9O22 — CID 162065872

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#CCOCCOCCOCCOCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIInChI=1S/C49H81N9O22/c1-8-14-71-20-22-75-24-25-76-23-21-74-19-13-58(11-17-72-15-9-56(6)48(69)79-42(36(63)28-59)44-40(54-32(4)61)34(52-30(2)50)26-38(77-44)46(65)66)12-18-73-16-10-57(7)49(70)80-43(37(64)29-60)45-41(55-33(5)62)35(53-31(3)51)27-39(78-45)47(67)68/h1,26-27,34-37,40-45,52-53,59-60,63-64H,2-3,9-25,28-29,50-51H2,4-7H3,(H,54,61)(H,55,62)(H,65,66)(H,67,68)/t34-,35-,36+,37+,40+,41+,42+,43+,44+,45+/m0/s1
InChIKeyZALHQQHFRSWRTI-BBEXPODQSA-N
MW1148.23 g/mol
LogP-4.88
Rot. Bonds41

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 162065872) has the molecular formula C49H81N9O22 and a molecular weight of 1148.23 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID162065872
Molecular FormulaC49H81N9O22
Molecular Weight1148.23 g/mol
Exact Mass1147.55
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#CCOCCOCCOCCOCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIInChI=1S/C49H81N9O22/c1-8-14-71-20-22-75-24-25-76-23-21-74-19-13-58(11-17-72-15-9-56(6)48(69)79-42(36(63)28-59)44-40(54-32(4)61)34(52-30(2)50)26-38(77-44)46(65)66)12-18-73-16-10-57(7)49(70)80-43(37(64)29-60)45-41(55-33(5)62)35(53-31(3)51)27-39(78-45)47(67)68/h1,26-27,34-37,40-45,52-53,59-60,63-64H,2-3,9-25,28-29,50-51H2,4-7H3,(H,54,61)(H,55,62)(H,65,66)(H,67,68)/t34-,35-,36+,37+,40+,41+,42+,43+,44+,45+/m0/s1
InChIKeyZALHQQHFRSWRTI-BBEXPODQSA-N
XLogP-4.88
TPSA425.98 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds41
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.23
LogP ≤ 5-4.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 162065872) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ZALHQQHFRSWRTI-BBEXPODQSA-N. The full InChI is InChI=1S/C49H81N9O22/c1-8-14-71-20-22-75-24-25-76-23-21-74-19-13-58(11-17-72-15-9-56(6)48(69)79-42(36(63)28-59)44-40(54-32(4)61)34(52-30(2)50)26-38(77-44)46(65)66)12-18-73-16-10-57(7)49(70)80-43(37(64)29-60)45-41(55-33(5)62)35(53-31(3)51)27-39(78-45)47(67)68/h1,26-27,34-37,40-45,52-53,59-60,63-64H,2-3,9-25,28-29,50-51H2,4-7H3,(H,54,61)(H,55,62)(H,65,66)(H,67,68)/t34-,35-,36+,37+,40+,41+,42+,43+,44+,45+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1148.23 g/mol, XLogP of -4.88, 41 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 162065872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).