2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate

C81H143N9O19 — CID 147915286

About 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate

2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate (PubChem CID 147915286) has the molecular formula C81H143N9O19 and a molecular weight of 1547.08 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate.

Molecular Properties

• Compound Name: 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate
• PubChem CID: 147915286
• Molecular Formula: C81H143N9O19
• Molecular Weight: 1547.08 g/mol
• Exact Mass: 1546.05
• IUPAC Name: 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate
• SMILES: C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OCCN(C)C(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)CC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]([C@H](C)COCC(C)(C)O)N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C81H143N9O19/c1-33-35-36-52(13)70(108-58(19)92)69(71(96)82-60(34-2)78(103)107-38-37-83(25)57(18)91)90(32)77(102)67(51(11)12)88(30)76(101)63(41-49(7)8)87(29)75(100)62(40-48(5)6)86(28)72(97)54(15)43-64(93)53(14)42-65(94)61(39-47(3)4)85(27)74(99)59(50(9)10)44-66(95)68(55(16)45-106-46-81(23,24)105)89(31)73(98)56(17)84(26)79(104)109-80(20,21)22/h33,35,47-56,59-63,67-70,105H,34,36-46H2,1-32H3,(H,82,96)/b35-33+/t52-,53-,54+,55-,56-,59+,60+,61+,62+,63+,67+,68+,69+,70-/m1/s1
• InChIKey: IGYCZUZYMHXQBS-BHALWXCISA-N
• XLogP: 8.29
• TPSA: 334.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.08
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate?

The IUPAC name of 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate (CID 147915286) is 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate.

What is the SMILES notation for 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate?

The canonical SMILES for 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate is C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OCCN(C)C(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)CC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]([C@H](C)COCC(C)(C)O)N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate?

The InChIKey is IGYCZUZYMHXQBS-BHALWXCISA-N. The full InChI is InChI=1S/C81H143N9O19/c1-33-35-36-52(13)70(108-58(19)92)69(71(96)82-60(34-2)78(103)107-38-37-83(25)57(18)91)90(32)77(102)67(51(11)12)88(30)76(101)63(41-49(7)8)87(29)75(100)62(40-48(5)6)86(28)72(97)54(15)43-64(93)53(14)42-65(94)61(39-47(3)4)85(27)74(99)59(50(9)10)44-66(95)68(55(16)45-106-46-81(23,24)105)89(31)73(98)56(17)84(26)79(104)109-80(20,21)22/h33,35,47-56,59-63,67-70,105H,34,36-46H2,1-32H3,(H,82,96)/b35-33+/t52-,53-,54+,55-,56-,59+,60+,61+,62+,63+,67+,68+,69+,70-/m1/s1.

What are the key properties of 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate?

2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate has a molecular weight of 1547.08 g/mol, XLogP of 8.29, 47 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate is sourced from PubChem (CID 147915286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).