N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide

C65H108N12O27 — CID 118883402

About N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide

N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide (PubChem CID 118883402) has the molecular formula C65H108N12O27 and a molecular weight of 1489.64 g/mol. Its IUPAC name is N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide
• PubChem CID: 118883402
• Molecular Formula: C65H108N12O27
• Molecular Weight: 1489.64 g/mol
• Exact Mass: 1488.74
• IUPAC Name: N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide
• SMILES: CC(=O)NC1[C@H](OCCCCCCNC(=O)CNC(=O)C(CC(=O)NCC(=O)NCCCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CC(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NCCCCCCO[C@@H]2O[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/C65H108N12O27/c1-35(81)73-51-57(93)54(90)43(32-78)102-63(51)99-23-13-7-4-10-20-67-48(87)29-70-46(85)27-41(61(97)71-30-49(88)68-21-11-5-8-14-24-100-64-52(74-36(2)82)58(94)55(91)44(33-79)103-64)76-47(86)28-42(77-60(96)40(66)26-38-16-18-39(84)19-17-38)62(98)72-31-50(89)69-22-12-6-9-15-25-101-65-53(75-37(3)83)59(95)56(92)45(34-80)104-65/h16-19,40-45,51-59,63-65,78-80,84,90-95H,4-15,20-34,66H2,1-3H3,(H,67,87)(H,68,88)(H,69,89)(H,70,85)(H,71,97)(H,72,98)(H,73,81)(H,74,82)(H,75,83)(H,76,86)(H,77,96)/t40?,41?,42?,43-,44-,45-,51-,52?,53-,54+,55+,56+,57-,58-,59-,63-,64-,65-/m1/s1
• InChIKey: IACSUPJDHAYQNY-ULHNPDHISA-N
• XLogP: -8.73
• TPSA: 603.80 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 47
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.64
LogP ≤ 5	-8.73
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide?

The IUPAC name of N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide (CID 118883402) is N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide.

What is the SMILES notation for N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide?

The canonical SMILES for N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide is CC(=O)NC1[C@H](OCCCCCCNC(=O)CNC(=O)C(CC(=O)NCC(=O)NCCCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CC(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NCCCCCCO[C@@H]2O[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 N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide?

The InChIKey is IACSUPJDHAYQNY-ULHNPDHISA-N. The full InChI is InChI=1S/C65H108N12O27/c1-35(81)73-51-57(93)54(90)43(32-78)102-63(51)99-23-13-7-4-10-20-67-48(87)29-70-46(85)27-41(61(97)71-30-49(88)68-21-11-5-8-14-24-100-64-52(74-36(2)82)58(94)55(91)44(33-79)103-64)76-47(86)28-42(77-60(96)40(66)26-38-16-18-39(84)19-17-38)62(98)72-31-50(89)69-22-12-6-9-15-25-101-65-53(75-37(3)83)59(95)56(92)45(34-80)104-65/h16-19,40-45,51-59,63-65,78-80,84,90-95H,4-15,20-34,66H2,1-3H3,(H,67,87)(H,68,88)(H,69,89)(H,70,85)(H,71,97)(H,72,98)(H,73,81)(H,74,82)(H,75,83)(H,76,86)(H,77,96)/t40?,41?,42?,43-,44-,45-,51-,52?,53-,54+,55+,56+,57-,58-,59-,63-,64-,65-/m1/s1.

What are the key properties of N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide?

N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide has a molecular weight of 1489.64 g/mol, XLogP of -8.73, 47 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide is sourced from PubChem (CID 118883402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).