(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide

C62H105N17O31 — CID 11332384

About (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide

(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide (PubChem CID 11332384) has the molecular formula C62H105N17O31 and a molecular weight of 1584.61 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide
• PubChem CID: 11332384
• Molecular Formula: C62H105N17O31
• Molecular Weight: 1584.61 g/mol
• Exact Mass: 1583.72
• IUPAC Name: (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide
• SMILES: CC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)NCC(=O)NCC(=O)NN
• InChI: InChI=1S/C62H105N17O31/c1-29(83)67-17-42(87)69-22-47(92)76-31(9-3-6-12-65-40(85)15-34-52(97)58(103)55(100)37(27-81)109-34)61(106)74-20-45(90)71-24-49(94)78-32(10-4-7-13-66-41(86)16-35-53(98)59(104)56(101)38(28-82)110-35)62(107)75-21-46(91)70-23-48(93)77-30(60(105)73-19-44(89)68-18-43(88)72-25-50(95)79-63)8-2-5-11-64-39(84)14-33-51(96)57(102)54(99)36(26-80)108-33/h30-38,51-59,80-82,96-104H,2-28,63H2,1H3,(H,64,84)(H,65,85)(H,66,86)(H,67,83)(H,68,89)(H,69,87)(H,70,91)(H,71,90)(H,72,88)(H,73,105)(H,74,106)(H,75,107)(H,76,92)(H,77,93)(H,78,94)(H,79,95)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,51-,52-,53-,54-,55-,56-,57+,58+,59+/m0/s1
• InChIKey: ONBRXEOWACOBAP-SFYPHPIBSA-N
• XLogP: -17.95
• TPSA: 762.07 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.61
LogP ≤ 5	-17.95
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide?

The IUPAC name of (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide (CID 11332384) is (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide.

What is the SMILES notation for (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide?

The canonical SMILES for (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide is CC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)NCC(=O)NCC(=O)NN.

What is the InChIKey of (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide?

The InChIKey is ONBRXEOWACOBAP-SFYPHPIBSA-N. The full InChI is InChI=1S/C62H105N17O31/c1-29(83)67-17-42(87)69-22-47(92)76-31(9-3-6-12-65-40(85)15-34-52(97)58(103)55(100)37(27-81)109-34)61(106)74-20-45(90)71-24-49(94)78-32(10-4-7-13-66-41(86)16-35-53(98)59(104)56(101)38(28-82)110-35)62(107)75-21-46(91)70-23-48(93)77-30(60(105)73-19-44(89)68-18-43(88)72-25-50(95)79-63)8-2-5-11-64-39(84)14-33-51(96)57(102)54(99)36(26-80)108-33/h30-38,51-59,80-82,96-104H,2-28,63H2,1H3,(H,64,84)(H,65,85)(H,66,86)(H,67,83)(H,68,89)(H,69,87)(H,70,91)(H,71,90)(H,72,88)(H,73,105)(H,74,106)(H,75,107)(H,76,92)(H,77,93)(H,78,94)(H,79,95)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,51-,52-,53-,54-,55-,56-,57+,58+,59+/m0/s1.

What are the key properties of (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide?

(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide has a molecular weight of 1584.61 g/mol, XLogP of -17.95, 48 rotatable bonds, 29 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanamide is sourced from PubChem (CID 11332384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).