(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

C27H41N5O10 — CID 102069243

IUPAC(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C27H41N5O10/c1-13(2)9-18(27(40)41)31-25(39)17(30-24(38)16(28)10-15-7-5-4-6-8-15)11-20(35)32-26-21(29-14(3)34)23(37)22(36)19(12-33)42-26/h4-8,13,16-19,21-23,26,33,36-37H,9-12,28H2,1-3H3,(H,29,34)(H,30,38)(H,31,39)(H,32,35)(H,40,41)/t16-,17-,18-,19+,21+,22+,23+,26+/m0/s1
InChIKeyFEFNRWCOTSFRCZ-HSVCSWLXSA-N
MW595.65 g/mol
LogP-2.89
Rot. Bonds14

About (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 102069243) has the molecular formula C27H41N5O10 and a molecular weight of 595.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID102069243
Molecular FormulaC27H41N5O10
Molecular Weight595.65 g/mol
Exact Mass595.29
IUPAC Name(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C27H41N5O10/c1-13(2)9-18(27(40)41)31-25(39)17(30-24(38)16(28)10-15-7-5-4-6-8-15)11-20(35)32-26-21(29-14(3)34)23(37)22(36)19(12-33)42-26/h4-8,13,16-19,21-23,26,33,36-37H,9-12,28H2,1-3H3,(H,29,34)(H,30,38)(H,31,39)(H,32,35)(H,40,41)/t16-,17-,18-,19+,21+,22+,23+,26+/m0/s1
InChIKeyFEFNRWCOTSFRCZ-HSVCSWLXSA-N
XLogP-2.89
TPSA249.64 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 5-2.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid 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 (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 102069243) is (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is FEFNRWCOTSFRCZ-HSVCSWLXSA-N. The full InChI is InChI=1S/C27H41N5O10/c1-13(2)9-18(27(40)41)31-25(39)17(30-24(38)16(28)10-15-7-5-4-6-8-15)11-20(35)32-26-21(29-14(3)34)23(37)22(36)19(12-33)42-26/h4-8,13,16-19,21-23,26,33,36-37H,9-12,28H2,1-3H3,(H,29,34)(H,30,38)(H,31,39)(H,32,35)(H,40,41)/t16-,17-,18-,19+,21+,22+,23+,26+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 595.65 g/mol, XLogP of -2.89, 14 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 102069243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).