[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate

C46H65N3O20 — CID 51350825

About [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate (PubChem CID 51350825) has the molecular formula C46H65N3O20 and a molecular weight of 980.03 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate
• PubChem CID: 51350825
• Molecular Formula: C46H65N3O20
• Molecular Weight: 980.03 g/mol
• Exact Mass: 979.42
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate
• SMILES: COC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](OC)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COC(=O)CCC(C)=O)[C@@H](OC(=O)CCC(C)=O)[C@H](OC(=O)CCC(C)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C46H65N3O20/c1-24(50)15-18-34(55)63-23-33-39(67-35(56)19-16-25(2)51)42(68-36(57)20-17-26(3)52)38(49-30(7)54)46(66-33)69-40-32(22-62-21-31-13-11-10-12-14-31)65-45(61-9)37(48-29(6)53)41(40)64-28(5)43(58)47-27(4)44(59)60-8/h10-14,27-28,32-33,37-42,45-46H,15-23H2,1-9H3,(H,47,58)(H,48,53)(H,49,54)/t27-,28+,32+,33+,37+,38+,39+,40+,41+,42+,45+,46-/m0/s1
• InChIKey: CHUROPRHJDBAPR-BTEJSZOOSA-N
• XLogP: 0.62
• TPSA: 299.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.03
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate (CID 51350825) is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate is COC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](OC)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COC(=O)CCC(C)=O)[C@@H](OC(=O)CCC(C)=O)[C@H](OC(=O)CCC(C)=O)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate?

The InChIKey is CHUROPRHJDBAPR-BTEJSZOOSA-N. The full InChI is InChI=1S/C46H65N3O20/c1-24(50)15-18-34(55)63-23-33-39(67-35(56)19-16-25(2)51)42(68-36(57)20-17-26(3)52)38(49-30(7)54)46(66-33)69-40-32(22-62-21-31-13-11-10-12-14-31)65-45(61-9)37(48-29(6)53)41(40)64-28(5)43(58)47-27(4)44(59)60-8/h10-14,27-28,32-33,37-42,45-46H,15-23H2,1-9H3,(H,47,58)(H,48,53)(H,49,54)/t27-,28+,32+,33+,37+,38+,39+,40+,41+,42+,45+,46-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate?

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate has a molecular weight of 980.03 g/mol, XLogP of 0.62, 27 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-4-[(2R)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-bis(4-oxopentanoyloxy)oxan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 51350825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).