2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate

C53H89N9O14S — CID 166963174

About 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate

2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate (PubChem CID 166963174) has the molecular formula C53H89N9O14S and a molecular weight of 1108.41 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate
• PubChem CID: 166963174
• Molecular Formula: C53H89N9O14S
• Molecular Weight: 1108.41 g/mol
• Exact Mass: 1107.62
• IUPAC Name: 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCOCCOCCOCCOC(=O)NCC(=O)NCCOCCON
• InChI: InChI=1S/C53H89N9O14S/c1-10-38(4)48(43(69-8)34-45(64)62-20-14-17-42(62)49(70-9)39(5)50(66)59-41(52-56-19-32-77-52)33-40-15-12-11-13-16-40)61(7)46(65)36-57-51(67)47(37(2)3)60(6)21-23-72-24-25-73-26-27-74-28-30-75-53(68)58-35-44(63)55-18-22-71-29-31-76-54/h11-13,15-16,19,32,37-39,41-43,47-49H,10,14,17-18,20-31,33-36,54H2,1-9H3,(H,55,63)(H,57,67)(H,58,68)(H,59,66)/t38-,39+,41-,42-,43+,47?,48?,49+/m0/s1
• InChIKey: PVJQYHDPGIYSNB-ZTCFXJSISA-N
• XLogP: 2.34
• TPSA: 273.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.41
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate?

The IUPAC name of 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate (CID 166963174) is 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCOCCOCCOCCOC(=O)NCC(=O)NCCOCCON.

What is the InChIKey of 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate?

The InChIKey is PVJQYHDPGIYSNB-ZTCFXJSISA-N. The full InChI is InChI=1S/C53H89N9O14S/c1-10-38(4)48(43(69-8)34-45(64)62-20-14-17-42(62)49(70-9)39(5)50(66)59-41(52-56-19-32-77-52)33-40-15-12-11-13-16-40)61(7)46(65)36-57-51(67)47(37(2)3)60(6)21-23-72-24-25-73-26-27-74-28-30-75-53(68)58-35-44(63)55-18-22-71-29-31-76-54/h11-13,15-16,19,32,37-39,41-43,47-49H,10,14,17-18,20-31,33-36,54H2,1-9H3,(H,55,63)(H,57,67)(H,58,68)(H,59,66)/t38-,39+,41-,42-,43+,47?,48?,49+/m0/s1.

What are the key properties of 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate?

2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate has a molecular weight of 1108.41 g/mol, XLogP of 2.34, 40 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[1-[[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 166963174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).