2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol)

C127H231N11O46S5 — CID 158637465

About 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol)

2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol) (PubChem CID 158637465) has the molecular formula C127H231N11O46S5 and a molecular weight of 2808.61 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol).

Molecular Properties

• Compound Name: 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol)
• PubChem CID: 158637465
• Molecular Formula: C127H231N11O46S5
• Molecular Weight: 2808.61 g/mol
• Exact Mass: 2806.47
• IUPAC Name: 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol)
• SMILES: CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(CSCCC(=O)NCCOCCN1C(=O)C=CC1=O)OC.CCC(CO)OC(CSCCC(=O)NCCOCCN1C(=O)C=CC1=O)OC.CCC(CO)OC(CSCCC(=O)N[C@@H](C)C(=O)OCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC.CCC(CO)OC(CSCCC(=O)O)OC.CCC(CO)OC(CSCCC(=O)O)OC
• InChI: InChI=1S/C57H99N7O14S.2C18H30N2O7S.2C10H20O5S.2C7H16O4/c1-16-38(7)51(63(12)56(71)49(36(3)4)61-55(70)50(37(5)6)62(10)11)45(73-13)33-47(67)64-27-21-24-44(64)52(75-15)39(8)53(68)60-43(32-41-22-19-18-20-23-41)54(69)58-26-28-76-29-30-77-57(72)40(9)59-46(66)25-31-79-35-48(74-14)78-42(17-2)34-65;2*1-3-14(12-21)27-18(25-2)13-28-11-6-15(22)19-7-9-26-10-8-20-16(23)4-5-17(20)24;2*1-3-8(6-11)15-10(14-2)7-16-5-4-9(12)13;2*1-3-6(4-8)11-7(5-9)10-2/h18-20,22-23,36-40,42-45,48-52,65H,16-17,21,24-35H2,1-15H3,(H,58,69)(H,59,66)(H,60,68)(H,61,70);2*4-5,14,18,21H,3,6-13H2,1-2H3,(H,19,22);2*8,10-11H,3-7H2,1-2H3,(H,12,13);2*6-9H,3-5H2,1-2H3/t38-,39+,40-,42?,43-,44-,45+,48?,49-,50-,51?,52+;;;;;;/m0....../s1
• InChIKey: HZYIXJDIWQODGO-ZOROFLNCSA-N
• XLogP: 4.67
• TPSA: 751.56 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 50
• Rotatable Bonds: 103
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2808.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol)?

The IUPAC name of 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol) (CID 158637465) is 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol).

What is the SMILES notation for 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol)?

The canonical SMILES for 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol) is CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(CSCCC(=O)NCCOCCN1C(=O)C=CC1=O)OC.CCC(CO)OC(CSCCC(=O)NCCOCCN1C(=O)C=CC1=O)OC.CCC(CO)OC(CSCCC(=O)N[C@@H](C)C(=O)OCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC.CCC(CO)OC(CSCCC(=O)O)OC.CCC(CO)OC(CSCCC(=O)O)OC.

What is the InChIKey of 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol)?

The InChIKey is HZYIXJDIWQODGO-ZOROFLNCSA-N. The full InChI is InChI=1S/C57H99N7O14S.2C18H30N2O7S.2C10H20O5S.2C7H16O4/c1-16-38(7)51(63(12)56(71)49(36(3)4)61-55(70)50(37(5)6)62(10)11)45(73-13)33-47(67)64-27-21-24-44(64)52(75-15)39(8)53(68)60-43(32-41-22-19-18-20-23-41)54(69)58-26-28-76-29-30-77-57(72)40(9)59-46(66)25-31-79-35-48(74-14)78-42(17-2)34-65;2*1-3-14(12-21)27-18(25-2)13-28-11-6-15(22)19-7-9-26-10-8-20-16(23)4-5-17(20)24;2*1-3-8(6-11)15-10(14-2)7-16-5-4-9(12)13;2*1-3-6(4-8)11-7(5-9)10-2/h18-20,22-23,36-40,42-45,48-52,65H,16-17,21,24-35H2,1-15H3,(H,58,69)(H,59,66)(H,60,68)(H,61,70);2*4-5,14,18,21H,3,6-13H2,1-2H3,(H,19,22);2*8,10-11H,3-7H2,1-2H3,(H,12,13);2*6-9H,3-5H2,1-2H3/t38-,39+,40-,42?,43-,44-,45+,48?,49-,50-,51?,52+;;;;;;/m0....../s1.

What are the key properties of 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol)?

2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol) has a molecular weight of 2808.61 g/mol, XLogP of 4.67, 103 rotatable bonds, 17 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol) is sourced from PubChem (CID 158637465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).