(4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid

C27H47N5O15 — CID 22859872

IUPAC(4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CC(C(=O)O)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C27H47N5O15/c1-9(45-23-18(31-12(4)36)27(44)47-16(8-34)20(23)38)6-32(25(41)10(2)28)14(24(29)40)5-13(26(42)43)22-17(30-11(3)35)21(39)19(37)15(7-33)46-22/h9-10,13-23,27,33-34,37-39,44H,5-8,28H2,1-4H3,(H2,29,40)(H,30,35)(H,31,36)(H,42,43)/t9?,10-,13?,14+,15+,16+,17+,18+,19+,20+,21+,22?,23+,27-/m0/s1
InChIKeyZZYNEMCJFZFSNI-SEHSKYNDSA-N
MW681.69 g/mol
LogP-6.56
Rot. Bonds15

About (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid

(4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 22859872) has the molecular formula C27H47N5O15 and a molecular weight of 681.69 g/mol. Its IUPAC name is (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID22859872
Molecular FormulaC27H47N5O15
Molecular Weight681.69 g/mol
Exact Mass681.31
IUPAC Name(4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CC(C(=O)O)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C27H47N5O15/c1-9(45-23-18(31-12(4)36)27(44)47-16(8-34)20(23)38)6-32(25(41)10(2)28)14(24(29)40)5-13(26(42)43)22-17(30-11(3)35)21(39)19(37)15(7-33)46-22/h9-10,13-23,27,33-34,37-39,44H,5-8,28H2,1-4H3,(H2,29,40)(H,30,35)(H,31,36)(H,42,43)/t9?,10-,13?,14+,15+,16+,17+,18+,19+,20+,21+,22?,23+,27-/m0/s1
InChIKeyZZYNEMCJFZFSNI-SEHSKYNDSA-N
XLogP-6.56
TPSA333.99 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.69
LogP ≤ 5-6.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid (CID 22859872) is (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CC(C(=O)O)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@H](O)[C@@H](CO)O[C@@H]1O.
What is the InChIKey of (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is ZZYNEMCJFZFSNI-SEHSKYNDSA-N. The full InChI is InChI=1S/C27H47N5O15/c1-9(45-23-18(31-12(4)36)27(44)47-16(8-34)20(23)38)6-32(25(41)10(2)28)14(24(29)40)5-13(26(42)43)22-17(30-11(3)35)21(39)19(37)15(7-33)46-22/h9-10,13-23,27,33-34,37-39,44H,5-8,28H2,1-4H3,(H2,29,40)(H,30,35)(H,31,36)(H,42,43)/t9?,10-,13?,14+,15+,16+,17+,18+,19+,20+,21+,22?,23+,27-/m0/s1.
What are the key properties of (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
(4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 681.69 g/mol, XLogP of -6.56, 15 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 22859872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).