[(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate

C52H94N4O14 — CID 139743250

About [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate

[(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate (PubChem CID 139743250) has the molecular formula C52H94N4O14 and a molecular weight of 1000.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate
• PubChem CID: 139743250
• Molecular Formula: C52H94N4O14
• Molecular Weight: 1000.34 g/mol
• Exact Mass: 999.68
• IUPAC Name: [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate
• SMILES: [2H]N(C(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](COC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(O)[C@@H]1NC(C)=O)[C@@H](C)C(=O)N[C@@H](CCC(=O)OC)C(N)=O
• InChI: InChI=1S/C52H94N4O14/c1-7-9-11-13-15-17-19-20-22-24-26-28-30-32-44(59)69-40(31-29-27-25-23-21-18-16-14-12-10-8-2)35-45(60)67-36-42-47(61)48(46(52(65)70-42)55-39(5)57)68-38(4)51(64)54-37(3)50(63)56-41(49(53)62)33-34-43(58)66-6/h37-38,40-42,46-48,52,61,65H,7-36H2,1-6H3,(H2,53,62)(H,54,64)(H,55,57)(H,56,63)/t37-,38+,40+,41-,42+,46+,47+,48+,52?/m0/s1/i/hD
• InChIKey: ZWEFFBMMAPYJOX-HHDRWIRMSA-N
• XLogP: 6.80
• TPSA: 268.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1000.34
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate (CID 139743250) is [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate is [2H]N(C(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](COC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(O)[C@@H]1NC(C)=O)[C@@H](C)C(=O)N[C@@H](CCC(=O)OC)C(N)=O.

What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate?

The InChIKey is ZWEFFBMMAPYJOX-HHDRWIRMSA-N. The full InChI is InChI=1S/C52H94N4O14/c1-7-9-11-13-15-17-19-20-22-24-26-28-30-32-44(59)69-40(31-29-27-25-23-21-18-16-14-12-10-8-2)35-45(60)67-36-42-47(61)48(46(52(65)70-42)55-39(5)57)68-38(4)51(64)54-37(3)50(63)56-41(49(53)62)33-34-43(58)66-6/h37-38,40-42,46-48,52,61,65H,7-36H2,1-6H3,(H2,53,62)(H,54,64)(H,55,57)(H,56,63)/t37-,38+,40+,41-,42+,46+,47+,48+,52?/m0/s1/i/hD.

What are the key properties of [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate?

[(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate has a molecular weight of 1000.34 g/mol, XLogP of 6.80, 42 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate is sourced from PubChem (CID 139743250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).