2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid

C40H68N10O20 — CID 168511163

About 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid

2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid (PubChem CID 168511163) has the molecular formula C40H68N10O20 and a molecular weight of 1009.03 g/mol. Its IUPAC name is 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid
• PubChem CID: 168511163
• Molecular Formula: C40H68N10O20
• Molecular Weight: 1009.03 g/mol
• Exact Mass: 1008.46
• IUPAC Name: 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid
• SMILES: CC(=O)NC1C(OC2C(CO)OC(O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CN)C(=O)NC(C)C(=O)NCC(=O)O)C(N)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C40H68N10O20/c1-16(35(62)44-13-27(57)58)46-38(65)22(8-6-7-11-43-26(56)12-41)49-25(55)10-9-21(34(42)61)50-36(63)17(2)45-37(64)18(3)67-33-29(48-20(5)54)39(66)68-24(15-52)32(33)70-40-28(47-19(4)53)31(60)30(59)23(14-51)69-40/h16-18,21-24,28-33,39-40,51-52,59-60,66H,6-15,41H2,1-5H3,(H2,42,61)(H,43,56)(H,44,62)(H,45,64)(H,46,65)(H,47,53)(H,48,54)(H,49,55)(H,50,63)(H,57,58)
• InChIKey: VOGMYECGRQCLNF-UHFFFAOYSA-N
• XLogP: -9.01
• TPSA: 477.28 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.03
LogP ≤ 5	-9.01
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid?

The IUPAC name of 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid (CID 168511163) is 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid.

What is the SMILES notation for 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid?

The canonical SMILES for 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid is CC(=O)NC1C(OC2C(CO)OC(O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CN)C(=O)NC(C)C(=O)NCC(=O)O)C(N)=O)OC(CO)C(O)C1O.

What is the InChIKey of 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid?

The InChIKey is VOGMYECGRQCLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N10O20/c1-16(35(62)44-13-27(57)58)46-38(65)22(8-6-7-11-43-26(56)12-41)49-25(55)10-9-21(34(42)61)50-36(63)17(2)45-37(64)18(3)67-33-29(48-20(5)54)39(66)68-24(15-52)32(33)70-40-28(47-19(4)53)31(60)30(59)23(14-51)69-40/h16-18,21-24,28-33,39-40,51-52,59-60,66H,6-15,41H2,1-5H3,(H2,42,61)(H,43,56)(H,44,62)(H,45,64)(H,46,65)(H,47,53)(H,48,54)(H,49,55)(H,50,63)(H,57,58).

What are the key properties of 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid?

2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid has a molecular weight of 1009.03 g/mol, XLogP of -9.01, 28 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 168511163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).