(2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate

C23H37N5O12 — CID 54199434

IUPAC(2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)On2c(O)ccc2O)C(N)=O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C23H37N5O12/c1-10(38-20-18(26-12(3)30)23(37)39-14(9-29)19(20)34)8-27(22(36)11(2)24)13(21(25)35)4-7-17(33)40-28-15(31)5-6-16(28)32/h5-6,10-11,13-14,18-20,23,29,31-32,34,37H,4,7-9,24H2,1-3H3,(H2,25,35)(H,26,30)/t10?,11-,13+,14+,18+,19+,20+,23-/m0/s1
InChIKeyPOEBHJVMZPVSGE-LRFVDBSESA-N
MW575.57 g/mol
LogP-3.99
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate

(2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate (PubChem CID 54199434) has the molecular formula C23H37N5O12 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate
PubChem CID54199434
Molecular FormulaC23H37N5O12
Molecular Weight575.57 g/mol
Exact Mass575.24
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)On2c(O)ccc2O)C(N)=O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C23H37N5O12/c1-10(38-20-18(26-12(3)30)23(37)39-14(9-29)19(20)34)8-27(22(36)11(2)24)13(21(25)35)4-7-17(33)40-28-15(31)5-6-16(28)32/h5-6,10-11,13-14,18-20,23,29,31-32,34,37H,4,7-9,24H2,1-3H3,(H2,25,35)(H,26,30)/t10?,11-,13+,14+,18+,19+,20+,23-/m0/s1
InChIKeyPOEBHJVMZPVSGE-LRFVDBSESA-N
XLogP-3.99
TPSA269.36 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 5-3.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate (CID 54199434) is (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate is CC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)On2c(O)ccc2O)C(N)=O)[C@H](O)[C@@H](CO)O[C@@H]1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate?
The InChIKey is POEBHJVMZPVSGE-LRFVDBSESA-N. The full InChI is InChI=1S/C23H37N5O12/c1-10(38-20-18(26-12(3)30)23(37)39-14(9-29)19(20)34)8-27(22(36)11(2)24)13(21(25)35)4-7-17(33)40-28-15(31)5-6-16(28)32/h5-6,10-11,13-14,18-20,23,29,31-32,34,37H,4,7-9,24H2,1-3H3,(H2,25,35)(H,26,30)/t10?,11-,13+,14+,18+,19+,20+,23-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate?
(2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate has a molecular weight of 575.57 g/mol, XLogP of -3.99, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (4R)-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-oxopentanoate is sourced from PubChem (CID 54199434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).