2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid

C36H42N4O14 — CID 132541180

IUPAC2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)CC(=O)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O
InChIInChI=1S/C36H42N4O14/c1-19(41)38-32-34(53-22(4)44)33(52-21(3)43)28(18-50-20(2)42)54-35(32)39-29(45)15-30(46)40(16-31(47)48)14-13-37-36(49)51-17-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-12,27-28,32-35H,13-18H2,1-4H3,(H,37,49)(H,38,41)(H,39,45)(H,47,48)/t28-,32-,33+,34-,35-/m1/s1
InChIKeyIGDICGOWXYDKJY-ZJVYLFSHSA-N
MW754.75 g/mol
LogP0.60
Rot. Bonds15

About 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid

2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid (PubChem CID 132541180) has the molecular formula C36H42N4O14 and a molecular weight of 754.75 g/mol. Its IUPAC name is 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
PubChem CID132541180
Molecular FormulaC36H42N4O14
Molecular Weight754.75 g/mol
Exact Mass754.27
IUPAC Name2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)CC(=O)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O
InChIInChI=1S/C36H42N4O14/c1-19(41)38-32-34(53-22(4)44)33(52-21(3)43)28(18-50-20(2)42)54-35(32)39-29(45)15-30(46)40(16-31(47)48)14-13-37-36(49)51-17-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-12,27-28,32-35H,13-18H2,1-4H3,(H,37,49)(H,38,41)(H,39,45)(H,47,48)/t28-,32-,33+,34-,35-/m1/s1
InChIKeyIGDICGOWXYDKJY-ZJVYLFSHSA-N
XLogP0.60
TPSA242.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.75
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-4-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 10842286
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl acetate
CID 24741128
tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 101008024
prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11989811
2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid
CID 54078561
[(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate
CID 124841664
1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate
CID 23245311
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
CID 118650117
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid
CID 102027762
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid
CID 58612576
methyl 2-[[2-[[(E)-6-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate
CID 100936666
methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate
CID 15858182

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid (CID 132541180) is 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)CC(=O)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O.
What is the InChIKey of 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?
The InChIKey is IGDICGOWXYDKJY-ZJVYLFSHSA-N. The full InChI is InChI=1S/C36H42N4O14/c1-19(41)38-32-34(53-22(4)44)33(52-21(3)43)28(18-50-20(2)42)54-35(32)39-29(45)15-30(46)40(16-31(47)48)14-13-37-36(49)51-17-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-12,27-28,32-35H,13-18H2,1-4H3,(H,37,49)(H,38,41)(H,39,45)(H,47,48)/t28-,32-,33+,34-,35-/m1/s1.
What are the key properties of 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?
2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid has a molecular weight of 754.75 g/mol, XLogP of 0.60, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 132541180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).