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

C26H42N4O12 — CID 166661599

IUPAC(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-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](NC(=C)N)[C@@H]1NC(C)=O)[C@H](O)CO
InChIInChI=1S/C26H42N4O12/c1-5-7-37-9-11-39-13-14-40-12-10-38-8-6-30(4)26(36)42-23(20(33)16-31)24-22(29-18(3)32)19(28-17(2)27)15-21(41-24)25(34)35/h1,15,19-20,22-24,28,31,33H,2,6-14,16,27H2,3-4H3,(H,29,32)(H,34,35)/t19-,20-,22+,23-,24+/m1/s1
InChIKeyGOADQVSVHGHICB-BFHJMIFJSA-N
MW602.64 g/mol
LogP-2.26
Rot. Bonds21

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

(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 166661599) has the molecular formula C26H42N4O12 and a molecular weight of 602.64 g/mol. Its IUPAC name is (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID166661599
Molecular FormulaC26H42N4O12
Molecular Weight602.64 g/mol
Exact Mass602.28
IUPAC Name(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-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](NC(=C)N)[C@@H]1NC(C)=O)[C@H](O)CO
InChIInChI=1S/C26H42N4O12/c1-5-7-37-9-11-39-13-14-40-12-10-38-8-6-30(4)26(36)42-23(20(33)16-31)24-22(29-18(3)32)19(28-17(2)27)15-21(41-24)25(34)35/h1,15,19-20,22-24,28,31,33H,2,6-14,16,27H2,3-4H3,(H,29,32)(H,34,35)/t19-,20-,22+,23-,24+/m1/s1
InChIKeyGOADQVSVHGHICB-BFHJMIFJSA-N
XLogP-2.26
TPSA220.60 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 166661599) is (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-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](NC(=C)N)[C@@H]1NC(C)=O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is GOADQVSVHGHICB-BFHJMIFJSA-N. The full InChI is InChI=1S/C26H42N4O12/c1-5-7-37-9-11-39-13-14-40-12-10-38-8-6-30(4)26(36)42-23(20(33)16-31)24-22(29-18(3)32)19(28-17(2)27)15-21(41-24)25(34)35/h1,15,19-20,22-24,28,31,33H,2,6-14,16,27H2,3-4H3,(H,29,32)(H,34,35)/t19-,20-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 602.64 g/mol, XLogP of -2.26, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 166661599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).