(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate

C26H42N6O13 — CID 54192059

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)CC[C@@H](NC(=O)[C@H](C)N)C(N)=O)[C@@H](C)C(=O)On2c(O)ccc2O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C26H42N6O13/c1-11(43-22-20(29-14(4)34)26(42)44-16(10-33)21(22)38)9-31(13(3)25(41)45-32-18(36)7-8-19(32)37)17(35)6-5-15(23(28)39)30-24(40)12(2)27/h7-8,11-13,15-16,20-22,26,33,36-38,42H,5-6,9-10,27H2,1-4H3,(H2,28,39)(H,29,34)(H,30,40)/t11?,12-,13-,15+,16+,20+,21+,22+,26-/m0/s1
InChIKeyPJFAEYOUGSDNDJ-ZJDFYPJCSA-N
MW646.65 g/mol
LogP-4.48
Rot. Bonds15

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate (PubChem CID 54192059) has the molecular formula C26H42N6O13 and a molecular weight of 646.65 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate
PubChem CID54192059
Molecular FormulaC26H42N6O13
Molecular Weight646.65 g/mol
Exact Mass646.28
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)CC[C@@H](NC(=O)[C@H](C)N)C(N)=O)[C@@H](C)C(=O)On2c(O)ccc2O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C26H42N6O13/c1-11(43-22-20(29-14(4)34)26(42)44-16(10-33)21(22)38)9-31(13(3)25(41)45-32-18(36)7-8-19(32)37)17(35)6-5-15(23(28)39)30-24(40)12(2)27/h7-8,11-13,15-16,20-22,26,33,36-38,42H,5-6,9-10,27H2,1-4H3,(H2,28,39)(H,29,34)(H,30,40)/t11?,12-,13-,15+,16+,20+,21+,22+,26-/m0/s1
InChIKeyPJFAEYOUGSDNDJ-ZJDFYPJCSA-N
XLogP-4.48
TPSA298.46 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 5-4.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate (CID 54192059) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate is CC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)CC[C@@H](NC(=O)[C@H](C)N)C(N)=O)[C@@H](C)C(=O)On2c(O)ccc2O)[C@H](O)[C@@H](CO)O[C@@H]1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate?
The InChIKey is PJFAEYOUGSDNDJ-ZJDFYPJCSA-N. The full InChI is InChI=1S/C26H42N6O13/c1-11(43-22-20(29-14(4)34)26(42)44-16(10-33)21(22)38)9-31(13(3)25(41)45-32-18(36)7-8-19(32)37)17(35)6-5-15(23(28)39)30-24(40)12(2)27/h7-8,11-13,15-16,20-22,26,33,36-38,42H,5-6,9-10,27H2,1-4H3,(H2,28,39)(H,29,34)(H,30,40)/t11?,12-,13-,15+,16+,20+,21+,22+,26-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate has a molecular weight of 646.65 g/mol, XLogP of -4.48, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate is sourced from PubChem (CID 54192059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).