2-[acetyl(methyl)amino]ethyl 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate

C72H132N12O15 — CID 123559539

About 2-[acetyl(methyl)amino]ethyl 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate

2-[acetyl(methyl)amino]ethyl 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate (PubChem CID 123559539) has the molecular formula C72H132N12O15 and a molecular weight of 1405.92 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]ethyl 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-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 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate
• PubChem CID: 123559539
• Molecular Formula: C72H132N12O15
• Molecular Weight: 1405.92 g/mol
• Exact Mass: 1404.99
• IUPAC Name: 2-[acetyl(methyl)amino]ethyl 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate
• SMILES: CC=CCC(C)CC(C(=O)NC(CC)C(=O)OCCN(C)C(C)=O)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(C(C)COC)N(C)C(=O)C(COC(C)(C)C)NC)C(C)C
• InChI: InChI=1S/C72H132N12O15/c1-30-32-33-47(13)39-55(63(88)76-52(31-2)71(96)98-35-34-78(22)51(17)85)80(24)70(95)59(46(11)12)83(27)68(93)57(38-44(7)8)82(26)67(92)56(37-43(5)6)81(25)65(90)50(16)75-61(86)49(15)74-62(87)54(36-42(3)4)79(23)69(94)58(45(9)10)77-64(89)60(48(14)40-97-29)84(28)66(91)53(73-21)41-99-72(18,19)20/h30,32,42-50,52-60,73H,31,33-41H2,1-29H3,(H,74,87)(H,75,86)(H,76,88)(H,77,89)
• InChIKey: USBMQIPKXNUPMO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 315.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1405.92
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
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 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-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 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate (CID 123559539) is 2-[acetyl(methyl)amino]ethyl 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-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 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-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 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate is CC=CCC(C)CC(C(=O)NC(CC)C(=O)OCCN(C)C(C)=O)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(C(C)COC)N(C)C(=O)C(COC(C)(C)C)NC)C(C)C.

What is the InChIKey of 2-[acetyl(methyl)amino]ethyl 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate?

The InChIKey is USBMQIPKXNUPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H132N12O15/c1-30-32-33-47(13)39-55(63(88)76-52(31-2)71(96)98-35-34-78(22)51(17)85)80(24)70(95)59(46(11)12)83(27)68(93)57(38-44(7)8)82(26)67(92)56(37-43(5)6)81(25)65(90)50(16)75-61(86)49(15)74-62(87)54(36-42(3)4)79(23)69(94)58(45(9)10)77-64(89)60(48(14)40-97-29)84(28)66(91)53(73-21)41-99-72(18,19)20/h30,32,42-50,52-60,73H,31,33-41H2,1-29H3,(H,74,87)(H,75,86)(H,76,88)(H,77,89).

What are the key properties of 2-[acetyl(methyl)amino]ethyl 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate?

2-[acetyl(methyl)amino]ethyl 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate has a molecular weight of 1405.92 g/mol, XLogP of 4.49, 43 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[acetyl(methyl)amino]ethyl 2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[2-[[4-methoxy-3-methyl-2-[methyl-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate is sourced from PubChem (CID 123559539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).