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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate

C75H132N8O16 — CID 157176161

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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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 157176161) has the molecular formula C75H132N8O16 and a molecular weight of 1401.92 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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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: 157176161
• Molecular Formula: C75H132N8O16
• Molecular Weight: 1401.92 g/mol
• Exact Mass: 1400.98
• 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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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](NC(=O)[C@@H](CC(=O)[C@H](CC)C(C)C)[C@H](C)COC)C(C)C
• InChI: InChI=1S/C75H132N8O16/c1-29-32-33-49(16)67(99-54(21)85)66(69(90)76-57(31-3)75(96)98-35-34-78(22)53(20)84)83(27)74(95)65(48(14)15)82(26)72(93)60(38-45(8)9)81(25)71(92)59(37-44(6)7)80(24)70(91)51(18)40-61(86)50(17)39-63(88)58(36-43(4)5)79(23)73(94)64(47(12)13)77-68(89)56(52(19)42-97-28)41-62(87)55(30-2)46(10)11/h29,32,43-52,55-60,64-67H,30-31,33-42H2,1-28H3,(H,76,90)(H,77,89)/b32-29+/t49-,50-,51+,52-,55-,56+,57+,58+,59+,60+,64+,65+,66+,67-/m1/s1
• InChIKey: AOAJYODKALGWQL-HBSLLPEISA-N
• XLogP: 8.24
• TPSA: 293.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 46
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.92
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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 157176161) 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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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](NC(=O)[C@@H](CC(=O)[C@H](CC)C(C)C)[C@H](C)COC)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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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 AOAJYODKALGWQL-HBSLLPEISA-N. The full InChI is InChI=1S/C75H132N8O16/c1-29-32-33-49(16)67(99-54(21)85)66(69(90)76-57(31-3)75(96)98-35-34-78(22)53(20)84)83(27)74(95)65(48(14)15)82(26)72(93)60(38-45(8)9)81(25)71(92)59(37-44(6)7)80(24)70(91)51(18)40-61(86)50(17)39-63(88)58(36-43(4)5)79(23)73(94)64(47(12)13)77-68(89)56(52(19)42-97-28)41-62(87)55(30-2)46(10)11/h29,32,43-52,55-60,64-67H,30-31,33-42H2,1-28H3,(H,76,90)(H,77,89)/b32-29+/t49-,50-,51+,52-,55-,56+,57+,58+,59+,60+,64+,65+,66+,67-/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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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 1401.92 g/mol, XLogP of 8.24, 46 rotatable bonds, 2 hydrogen bond donors, and 16 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)-2-[[(2S,5R)-5-ethyl-2-[(2S)-1-methoxypropan-2-yl]-6-methyl-4-oxoheptanoyl]amino]-3-methylbutanoyl]-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 157176161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).