(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Name: (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C56H91N11O28 — CID 91495552

IUPAC(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

SMILESCC(=O)NC1[C@@H](OC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C)C(=O)NC(C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(C)C(N)=O)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)C1O

InChIInChI=1S/C56H91N11O28/c1-22(46(57)81)59-49(84)29-11-8-14-66(29)52(87)30-12-9-15-67(30)51(86)23(2)60-50(85)36(64-47(82)27(18-68)63-35(76)17-58-48(83)28-10-7-13-65(28)6)24(3)90-53-38(62-26(5)73)43(40(78)33(20-70)91-53)93-54-42(80)45(41(79)34(21-71)92-54)95-56(55(88)89)16-31(74)37(61-25(4)72)44(94-56)39(77)32(75)19-69/h22-24,27-34,36-45,53-54,68-71,74-75,77-80H,7-21H2,1-6H3,(H2,57,81)(H,58,83)(H,59,84)(H,60,85)(H,61,72)(H,62,73)(H,63,76)(H,64,82)(H,88,89)/t22?,23?,24?,27?,28?,29?,30?,31-,32-,33?,34?,36?,37-,38?,39-,40+,41+,42?,43-,44?,45+,53+,54+,56+/m1/s1

InChIKeyAZBJZFUOTWHKBA-UHVQLGQESA-N

MW1366.39 g/mol

LogP-12.02

Rot. Bonds29

About (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 91495552) has the molecular formula C56H91N11O28 and a molecular weight of 1366.39 g/mol. Its IUPAC name is (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID	91495552
Molecular Formula	C56H91N11O28
Molecular Weight	1366.39 g/mol
Exact Mass	1365.60
IUPAC Name	(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES	CC(=O)NC1[C@@H](OC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C)C(=O)NC(C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(C)C(N)=O)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)C1O
InChI	InChI=1S/C56H91N11O28/c1-22(46(57)81)59-49(84)29-11-8-14-66(29)52(87)30-12-9-15-67(30)51(86)23(2)60-50(85)36(64-47(82)27(18-68)63-35(76)17-58-48(83)28-10-7-13-65(28)6)24(3)90-53-38(62-26(5)73)43(40(78)33(20-70)91-53)93-54-42(80)45(41(79)34(21-71)92-54)95-56(55(88)89)16-31(74)37(61-25(4)72)44(94-56)39(77)32(75)19-69/h22-24,27-34,36-45,53-54,68-71,74-75,77-80H,7-21H2,1-6H3,(H2,57,81)(H,58,83)(H,59,84)(H,60,85)(H,61,72)(H,62,73)(H,63,76)(H,64,82)(H,88,89)/t22?,23?,24?,27?,28?,29?,30?,31-,32-,33?,34?,36?,37-,38?,39-,40+,41+,42?,43-,44?,45+,53+,54+,56+/m1/s1
InChIKey	AZBJZFUOTWHKBA-UHVQLGQESA-N
XLogP	-12.02
TPSA	585.63 Å²
H-Bond Donors	19
H-Bond Acceptors	28
Rotatable Bonds	29
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.39
LogP ≤ 5	-12.02
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Analyze (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 91495552) is (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)NC1[C@@H](OC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C)C(=O)NC(C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(C)C(N)=O)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)C1O.

What is the InChIKey of (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is AZBJZFUOTWHKBA-UHVQLGQESA-N. The full InChI is InChI=1S/C56H91N11O28/c1-22(46(57)81)59-49(84)29-11-8-14-66(29)52(87)30-12-9-15-67(30)51(86)23(2)60-50(85)36(64-47(82)27(18-68)63-35(76)17-58-48(83)28-10-7-13-65(28)6)24(3)90-53-38(62-26(5)73)43(40(78)33(20-70)91-53)93-54-42(80)45(41(79)34(21-71)92-54)95-56(55(88)89)16-31(74)37(61-25(4)72)44(94-56)39(77)32(75)19-69/h22-24,27-34,36-45,53-54,68-71,74-75,77-80H,7-21H2,1-6H3,(H2,57,81)(H,58,83)(H,59,84)(H,60,85)(H,61,72)(H,62,73)(H,63,76)(H,64,82)(H,88,89)/t22?,23?,24?,27?,28?,29?,30?,31-,32-,33?,34?,36?,37-,38?,39-,40+,41+,42?,43-,44?,45+,53+,54+,56+/m1/s1.

What are the key properties of (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

Where does this data come from?

All data for (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]propanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 91495552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).