(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid

C71H115N15O30 — CID 101395196

About (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid (PubChem CID 101395196) has the molecular formula C71H115N15O30 and a molecular weight of 1658.78 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid
• PubChem CID: 101395196
• Molecular Formula: C71H115N15O30
• Molecular Weight: 1658.78 g/mol
• Exact Mass: 1657.79
• IUPAC Name: (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid
• SMILES: CC(=O)NC1[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(N)=O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(N)=O
• InChI: InChI=1S/C71H115N15O30/c1-31(61(98)85-41(59(74)96)21-23-48(93)83-43(19-13-15-25-72)65(102)78-33(3)67(104)105)76-63(100)35(5)110-56-51(81-38(8)91)70(113-45(27-87)53(56)95)115-54-47(29-89)114-71(52(82-39(9)92)57(54)109-30-40-17-11-10-12-18-40)116-55-46(28-88)112-69(108)50(80-37(7)90)58(55)111-36(6)64(101)77-32(2)62(99)86-42(60(75)97)22-24-49(94)84-44(20-14-16-26-73)66(103)79-34(4)68(106)107/h10-12,17-18,31-36,41-47,50-58,69-71,87-89,95,108H,13-16,19-30,72-73H2,1-9H3,(H2,74,96)(H2,75,97)(H,76,100)(H,77,101)(H,78,102)(H,79,103)(H,80,90)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,98)(H,86,99)(H,104,105)(H,106,107)/t31-,32-,33+,34+,35?,36?,41+,42+,43-,44-,45+,46+,47+,50+,51?,52+,53+,54+,55+,56+,57+,58+,69?,70-,71-/m0/s1
• InChIKey: CCXKSTCVFJSTOK-IJZUVZSVSA-N
• XLogP: -9.18
• TPSA: 707.91 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 49
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.78
LogP ≤ 5	-9.18
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid (CID 101395196) is (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid is CC(=O)NC1[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(N)=O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(N)=O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid?

The InChIKey is CCXKSTCVFJSTOK-IJZUVZSVSA-N. The full InChI is InChI=1S/C71H115N15O30/c1-31(61(98)85-41(59(74)96)21-23-48(93)83-43(19-13-15-25-72)65(102)78-33(3)67(104)105)76-63(100)35(5)110-56-51(81-38(8)91)70(113-45(27-87)53(56)95)115-54-47(29-89)114-71(52(82-39(9)92)57(54)109-30-40-17-11-10-12-18-40)116-55-46(28-88)112-69(108)50(80-37(7)90)58(55)111-36(6)64(101)77-32(2)62(99)86-42(60(75)97)22-24-49(94)84-44(20-14-16-26-73)66(103)79-34(4)68(106)107/h10-12,17-18,31-36,41-47,50-58,69-71,87-89,95,108H,13-16,19-30,72-73H2,1-9H3,(H2,74,96)(H2,75,97)(H,76,100)(H,77,101)(H,78,102)(H,79,103)(H,80,90)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,98)(H,86,99)(H,104,105)(H,106,107)/t31-,32-,33+,34+,35?,36?,41+,42+,43-,44-,45+,46+,47+,50+,51?,52+,53+,54+,55+,56+,57+,58+,69?,70-,71-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid?

(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid has a molecular weight of 1658.78 g/mol, XLogP of -9.18, 49 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid is sourced from PubChem (CID 101395196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).