(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide

C96H141N13O39S4 — CID 54583467

About (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide

(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide (PubChem CID 54583467) has the molecular formula C96H141N13O39S4 and a molecular weight of 2229.50 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide
• PubChem CID: 54583467
• Molecular Formula: C96H141N13O39S4
• Molecular Weight: 2229.50 g/mol
• Exact Mass: 2227.83
• IUPAC Name: (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide
• SMILES: NC(=O)[C@H](CCCCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C96H141N13O39S4/c97-84(136)55(105-92(144)63(42-111)109-89(141)57(107-91(143)61(40-50-16-24-54(119)25-17-50)104-71(123)29-36-152-96-83(135)79(131)75(127)67(46-115)148-96)9-3-6-31-99-86(138)59(38-48-12-20-52(117)21-13-48)102-69(121)27-34-150-94-81(133)77(129)73(125)65(44-113)146-94)7-1-4-32-100-87(139)62(41-110)108-88(140)56(106-90(142)60(39-49-14-22-53(118)23-15-49)103-70(122)28-35-151-95-82(134)78(130)74(126)66(45-114)147-95)8-2-5-30-98-85(137)58(37-47-10-18-51(116)19-11-47)101-68(120)26-33-149-93-80(132)76(128)72(124)64(43-112)145-93/h10-25,55-67,72-83,93-96,110-119,124-135H,1-9,26-46H2,(H2,97,136)(H,98,137)(H,99,138)(H,100,139)(H,101,120)(H,102,121)(H,103,122)(H,104,123)(H,105,144)(H,106,142)(H,107,143)(H,108,140)(H,109,141)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,72-,73+,74+,75+,76+,77-,78-,79-,80+,81-,82-,83-,93-,94+,95+,96+/m0/s1
• InChIKey: KWRXEMGVGGEMQT-LLAHAKPKSA-N
• XLogP: -10.84
• TPSA: 874.27 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 43
• Rotatable Bonds: 63
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2229.50
LogP ≤ 5	-10.84
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide (CID 54583467) is (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide is NC(=O)[C@H](CCCCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide?

The InChIKey is KWRXEMGVGGEMQT-LLAHAKPKSA-N. The full InChI is InChI=1S/C96H141N13O39S4/c97-84(136)55(105-92(144)63(42-111)109-89(141)57(107-91(143)61(40-50-16-24-54(119)25-17-50)104-71(123)29-36-152-96-83(135)79(131)75(127)67(46-115)148-96)9-3-6-31-99-86(138)59(38-48-12-20-52(117)21-13-48)102-69(121)27-34-150-94-81(133)77(129)73(125)65(44-113)146-94)7-1-4-32-100-87(139)62(41-110)108-88(140)56(106-90(142)60(39-49-14-22-53(118)23-15-49)103-70(122)28-35-151-95-82(134)78(130)74(126)66(45-114)147-95)8-2-5-30-98-85(137)58(37-47-10-18-51(116)19-11-47)101-68(120)26-33-149-93-80(132)76(128)72(124)64(43-112)145-93/h10-25,55-67,72-83,93-96,110-119,124-135H,1-9,26-46H2,(H2,97,136)(H,98,137)(H,99,138)(H,100,139)(H,101,120)(H,102,121)(H,103,122)(H,104,123)(H,105,144)(H,106,142)(H,107,143)(H,108,140)(H,109,141)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,72-,73+,74+,75+,76+,77-,78-,79-,80+,81-,82-,83-,93-,94+,95+,96+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide?

(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide has a molecular weight of 2229.50 g/mol, XLogP of -10.84, 63 rotatable bonds, 35 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide is sourced from PubChem (CID 54583467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).