[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

Name: [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C53H79N9O26 — CID 91465901

IUPAC[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

SMILESCC(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)O[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1NC(C)=O

InChIInChI=1S/C53H79N9O26/c1-22(46(54)73)56-48(75)34-14-12-16-61(34)51(78)35-15-13-17-62(35)50(77)23(2)57-49(76)39(60-47(74)33(19-63)59-38(72)18-55-25(4)64)24(3)81-52-40(58-26(5)65)43(41(82-29(8)68)36(86-52)20-79-27(6)66)88-53-45(85-32(11)71)44(84-31(10)70)42(83-30(9)69)37(87-53)21-80-28(7)67/h22-24,33-37,39-45,52-53,63H,12-21H2,1-11H3,(H2,54,73)(H,55,64)(H,56,75)(H,57,76)(H,58,65)(H,59,72)(H,60,74)/t22?,23?,24?,33?,34?,35?,36?,37?,39?,40-,41-,42-,43?,44?,45-,52-,53-/m0/s1

InChIKeyBGABNMLGQPEJCG-KJDNCGGJSA-N

MW1258.25 g/mol

LogP-5.84

Rot. Bonds27

About [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 91465901) has the molecular formula C53H79N9O26 and a molecular weight of 1258.25 g/mol. Its IUPAC name is [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name	[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID	91465901
Molecular Formula	C53H79N9O26
Molecular Weight	1258.25 g/mol
Exact Mass	1257.51
IUPAC Name	[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILES	CC(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)O[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1NC(C)=O
InChI	InChI=1S/C53H79N9O26/c1-22(46(54)73)56-48(75)34-14-12-16-61(34)51(78)35-15-13-17-62(35)50(77)23(2)57-49(76)39(60-47(74)33(19-63)59-38(72)18-55-25(4)64)24(3)81-52-40(58-26(5)65)43(41(82-29(8)68)36(86-52)20-79-27(6)66)88-53-45(85-32(11)71)44(84-31(10)70)42(83-30(9)69)37(87-53)21-80-28(7)67/h22-24,33-37,39-45,52-53,63H,12-21H2,1-11H3,(H2,54,73)(H,55,64)(H,56,75)(H,57,76)(H,58,65)(H,59,72)(H,60,74)/t22?,23?,24?,33?,34?,35?,36?,37?,39?,40-,41-,42-,43?,44?,45-,52-,53-/m0/s1
InChIKey	BGABNMLGQPEJCG-KJDNCGGJSA-N
XLogP	-5.84
TPSA	473.26 Å²
H-Bond Donors	8
H-Bond Acceptors	26
Rotatable Bonds	27
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.25
LogP ≤ 5	-5.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Analyze [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 91465901) is [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)O[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1NC(C)=O.

What is the InChIKey of [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is BGABNMLGQPEJCG-KJDNCGGJSA-N. The full InChI is InChI=1S/C53H79N9O26/c1-22(46(54)73)56-48(75)34-14-12-16-61(34)51(78)35-15-13-17-62(35)50(77)23(2)57-49(76)39(60-47(74)33(19-63)59-38(72)18-55-25(4)64)24(3)81-52-40(58-26(5)65)43(41(82-29(8)68)36(86-52)20-79-27(6)66)88-53-45(85-32(11)71)44(84-31(10)70)42(83-30(9)69)37(87-53)21-80-28(7)67/h22-24,33-37,39-45,52-53,63H,12-21H2,1-11H3,(H2,54,73)(H,55,64)(H,56,75)(H,57,76)(H,58,65)(H,59,72)(H,60,74)/t22?,23?,24?,33?,34?,35?,36?,37?,39?,40-,41-,42-,43?,44?,45-,52-,53-/m0/s1.

What are the key properties of [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

Where does this data come from?

All data for [(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91465901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).