(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid

C34H48N4O15 — CID 14629134

IUPAC(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H48N4O15/c1-16(2)25(32(45)46)37-31(44)26(38-30(43)17(3)35-34(47)49-14-23-12-10-9-11-13-23)18(4)50-33-27(36-19(5)39)29(52-22(8)42)28(51-21(7)41)24(53-33)15-48-20(6)40/h9-13,16-18,24-29,33H,14-15H2,1-8H3,(H,35,47)(H,36,39)(H,37,44)(H,38,43)(H,45,46)/t17-,18+,24+,25-,26-,27+,28-,29+,33-/m0/s1
InChIKeyAQYHCCZHLLSHEQ-CVOQDKJKSA-N
MW752.77 g/mol
LogP0.07
Rot. Bonds17

About (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid (PubChem CID 14629134) has the molecular formula C34H48N4O15 and a molecular weight of 752.77 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
PubChem CID14629134
Molecular FormulaC34H48N4O15
Molecular Weight752.77 g/mol
Exact Mass752.31
IUPAC Name(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H48N4O15/c1-16(2)25(32(45)46)37-31(44)26(38-30(43)17(3)35-34(47)49-14-23-12-10-9-11-13-23)18(4)50-33-27(36-19(5)39)29(52-22(8)42)28(51-21(7)41)24(53-33)15-48-20(6)40/h9-13,16-18,24-29,33H,14-15H2,1-8H3,(H,35,47)(H,36,39)(H,37,44)(H,38,43)(H,45,46)/t17-,18+,24+,25-,26-,27+,28-,29+,33-/m0/s1
InChIKeyAQYHCCZHLLSHEQ-CVOQDKJKSA-N
XLogP0.07
TPSA260.29 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.77
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate
CID 25260211
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 59716228
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
(2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10843438
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10010722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid (CID 14629134) is (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid is CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid?
The InChIKey is AQYHCCZHLLSHEQ-CVOQDKJKSA-N. The full InChI is InChI=1S/C34H48N4O15/c1-16(2)25(32(45)46)37-31(44)26(38-30(43)17(3)35-34(47)49-14-23-12-10-9-11-13-23)18(4)50-33-27(36-19(5)39)29(52-22(8)42)28(51-21(7)41)24(53-33)15-48-20(6)40/h9-13,16-18,24-29,33H,14-15H2,1-8H3,(H,35,47)(H,36,39)(H,37,44)(H,38,43)(H,45,46)/t17-,18+,24+,25-,26-,27+,28-,29+,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid has a molecular weight of 752.77 g/mol, XLogP of 0.07, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 14629134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).