[(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate

C74H126N9O26P — CID 134310140

About [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 134310140) has the molecular formula C74H126N9O26P and a molecular weight of 1588.83 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
• PubChem CID: 134310140
• Molecular Formula: C74H126N9O26P
• Molecular Weight: 1588.83 g/mol
• Exact Mass: 1587.86
• IUPAC Name: [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
• SMILES: CC[C@H]1OC(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)C2CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC2)C(=O)NCCOCCOC2O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)NCCOCCOC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2C)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C
• InChI: InChI=1S/C74H126N9O26P/c1-17-60-49(10)68(105-55(16)89)66(80-51(12)85)74(106-60)100-40-37-95-32-28-76-63(90)25-23-58(70(93)77-29-33-96-35-38-98-72-48(9)47(8)67(104-54(15)88)62(108-72)42-102-53(14)87)81-64(91)26-24-59(82-69(92)56-19-21-57(22-20-56)109-110(103-31-18-27-75)83(43(2)3)44(4)5)71(94)78-30-34-97-36-39-99-73-65(79-50(11)84)46(7)45(6)61(107-73)41-101-52(13)86/h43-49,56-62,65-68,72-74H,17-26,28-42H2,1-16H3,(H,76,90)(H,77,93)(H,78,94)(H,79,84)(H,80,85)(H,81,91)(H,82,92)/t45-,46+,47-,48?,49+,56?,57?,58?,59?,60-,61-,62-,65-,66-,67-,68+,72?,73?,74?,110?/m1/s1
• InChIKey: KSOWIQWBFIFFHG-MPJMOEHLSA-N
• XLogP: 3.58
• TPSA: 437.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 49
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.83
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 134310140) is [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate is CC[C@H]1OC(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)C2CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC2)C(=O)NCCOCCOC2O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)NCCOCCOC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2C)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C.

What is the InChIKey of [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The InChIKey is KSOWIQWBFIFFHG-MPJMOEHLSA-N. The full InChI is InChI=1S/C74H126N9O26P/c1-17-60-49(10)68(105-55(16)89)66(80-51(12)85)74(106-60)100-40-37-95-32-28-76-63(90)25-23-58(70(93)77-29-33-96-35-38-98-72-48(9)47(8)67(104-54(15)88)62(108-72)42-102-53(14)87)81-64(91)26-24-59(82-69(92)56-19-21-57(22-20-56)109-110(103-31-18-27-75)83(43(2)3)44(4)5)71(94)78-30-34-97-36-39-99-73-65(79-50(11)84)46(7)45(6)61(107-73)41-101-52(13)86/h43-49,56-62,65-68,72-74H,17-26,28-42H2,1-16H3,(H,76,90)(H,77,93)(H,78,94)(H,79,84)(H,80,85)(H,81,91)(H,82,92)/t45-,46+,47-,48?,49+,56?,57?,58?,59?,60-,61-,62-,65-,66-,67-,68+,72?,73?,74?,110?/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

[(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 1588.83 g/mol, XLogP of 3.58, 49 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[5-[[5-[2-[2-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethylamino]-1-[2-[2-[(4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 134310140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).