(2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate

C29H43N5O15 — CID 54026320

IUPAC(2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate
SMILESCC(=O)NC1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)On2c(O)ccc2O)C(N)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@]1(O)C(C)=O
InChIInChI=1S/C29H43N5O15/c1-13(11-33(28(43)14(2)30)19(27(31)42)7-10-23(41)49-34-21(39)8-9-22(34)40)46-25-24(47-18(6)38)20(12-45-17(5)37)48-29(44,15(3)35)26(25)32-16(4)36/h8-9,13-14,19-20,24-26,39-40,44H,7,10-12,30H2,1-6H3,(H2,31,42)(H,32,36)/t13?,14-,19+,20+,24+,25-,26?,29-/m0/s1
InChIKeyLCLBSKCMRXYFRY-GKPMDWEJSA-N
MW701.68 g/mol
LogP-2.89
Rot. Bonds16

About (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate

(2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate (PubChem CID 54026320) has the molecular formula C29H43N5O15 and a molecular weight of 701.68 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate
PubChem CID54026320
Molecular FormulaC29H43N5O15
Molecular Weight701.68 g/mol
Exact Mass701.28
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate
SMILESCC(=O)NC1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)On2c(O)ccc2O)C(N)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@]1(O)C(C)=O
InChIInChI=1S/C29H43N5O15/c1-13(11-33(28(43)14(2)30)19(27(31)42)7-10-23(41)49-34-21(39)8-9-22(34)40)46-25-24(47-18(6)38)20(12-45-17(5)37)48-29(44,15(3)35)26(25)32-16(4)36/h8-9,13-14,19-20,24-26,39-40,44H,7,10-12,30H2,1-6H3,(H2,31,42)(H,32,36)/t13?,14-,19+,20+,24+,25-,26?,29-/m0/s1
InChIKeyLCLBSKCMRXYFRY-GKPMDWEJSA-N
XLogP-2.89
TPSA298.57 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.68
LogP ≤ 5-2.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate (CID 54026320) is (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate is CC(=O)NC1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)On2c(O)ccc2O)C(N)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@]1(O)C(C)=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate?
The InChIKey is LCLBSKCMRXYFRY-GKPMDWEJSA-N. The full InChI is InChI=1S/C29H43N5O15/c1-13(11-33(28(43)14(2)30)19(27(31)42)7-10-23(41)49-34-21(39)8-9-22(34)40)46-25-24(47-18(6)38)20(12-45-17(5)37)48-29(44,15(3)35)26(25)32-16(4)36/h8-9,13-14,19-20,24-26,39-40,44H,7,10-12,30H2,1-6H3,(H2,31,42)(H,32,36)/t13?,14-,19+,20+,24+,25-,26?,29-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate?
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate has a molecular weight of 701.68 g/mol, XLogP of -2.89, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate is sourced from PubChem (CID 54026320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).