2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C66H117N11O30 — CID 52913927

About 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 52913927) has the molecular formula C66H117N11O30 and a molecular weight of 1544.71 g/mol. Its IUPAC name is 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 52913927
• Molecular Formula: C66H117N11O30
• Molecular Weight: 1544.71 g/mol
• Exact Mass: 1543.80
• IUPAC Name: 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: CC(=O)N[C@H]1[C@@H](OCCCCCCNC(=O)CN(CC(=O)NCCCCCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NCCCCCCOC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C66H117N11O30/c1-40(81)71-54-60(98)57(95)44(37-78)105-64(54)102-27-15-7-4-11-19-68-48(85)31-77(32-49(86)69-20-12-5-8-16-28-103-65-55(72-41(2)82)61(99)58(96)45(38-79)106-65)43(63(101)70-22-13-6-9-17-29-104-66-56(73-42(3)83)62(100)59(97)46(39-80)107-66)18-10-14-21-67-47(84)30-75(34-51(89)90)25-23-74(33-50(87)88)24-26-76(35-52(91)92)36-53(93)94/h43-46,54-62,64-66,78-80,95-100H,4-39H2,1-3H3,(H,67,84)(H,68,85)(H,69,86)(H,70,101)(H,71,81)(H,72,82)(H,73,83)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/t43?,44-,45-,46+,54-,55-,56+,57+,58+,59-,60-,61-,62+,64+,65+,66?/m1/s1
• InChIKey: FIIKKTXLZUAZFQ-HGUMYHSKSA-N
• XLogP: -7.90
• TPSA: 603.31 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 57
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.71
LogP ≤ 5	-7.90
H-Bond Donors ≤ 5	20
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 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 52913927) is 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CC(=O)N[C@H]1[C@@H](OCCCCCCNC(=O)CN(CC(=O)NCCCCCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NCCCCCCOC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is FIIKKTXLZUAZFQ-HGUMYHSKSA-N. The full InChI is InChI=1S/C66H117N11O30/c1-40(81)71-54-60(98)57(95)44(37-78)105-64(54)102-27-15-7-4-11-19-68-48(85)31-77(32-49(86)69-20-12-5-8-16-28-103-65-55(72-41(2)82)61(99)58(96)45(38-79)106-65)43(63(101)70-22-13-6-9-17-29-104-66-56(73-42(3)83)62(100)59(97)46(39-80)107-66)18-10-14-21-67-47(84)30-75(34-51(89)90)25-23-74(33-50(87)88)24-26-76(35-52(91)92)36-53(93)94/h43-46,54-62,64-66,78-80,95-100H,4-39H2,1-3H3,(H,67,84)(H,68,85)(H,69,86)(H,70,101)(H,71,81)(H,72,82)(H,73,83)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/t43?,44-,45-,46+,54-,55-,56+,57+,58+,59-,60-,61-,62+,64+,65+,66?/m1/s1.

What are the key properties of 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1544.71 g/mol, XLogP of -7.90, 57 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 52913927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).