(2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid

C61H111N11O13 — CID 126575946

About (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid

(2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid (PubChem CID 126575946) has the molecular formula C61H111N11O13 and a molecular weight of 1206.62 g/mol. Its IUPAC name is (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid
• PubChem CID: 126575946
• Molecular Formula: C61H111N11O13
• Molecular Weight: 1206.62 g/mol
• Exact Mass: 1205.84
• IUPAC Name: (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid
• SMILES: C/C=C/C[C@@H](C)C[C@@H](C(=O)N[C@@H](CC)C(=O)O)N(C)C(=O)C(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)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(NC(=O)[C@@H](NC(=O)CNC)[C@H](C)COC)C(C)C
• InChI: InChI=1S/C61H111N11O13/c1-24-26-27-39(13)31-45(54(76)65-43(25-2)61(83)84)69(19)60(82)51(38(11)12)72(22)58(80)47(30-36(7)8)71(21)57(79)46(29-35(5)6)70(20)56(78)42(16)64-52(74)41(15)63-53(75)44(28-34(3)4)68(18)59(81)49(37(9)10)67-55(77)50(40(14)33-85-23)66-48(73)32-62-17/h24,26,34-47,49-51,62H,25,27-33H2,1-23H3,(H,63,75)(H,64,74)(H,65,76)(H,66,73)(H,67,77)(H,83,84)/b26-24+/t39-,40-,41+,42-,43+,44+,45+,46+,47+,49?,50+,51?/m1/s1
• InChIKey: CNTPNPQSYDYGRI-WIYPLRADSA-N
• XLogP: 3.02
• TPSA: 305.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid (CID 126575946) is (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid is C/C=C/C[C@@H](C)C[C@@H](C(=O)N[C@@H](CC)C(=O)O)N(C)C(=O)C(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)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(NC(=O)[C@@H](NC(=O)CNC)[C@H](C)COC)C(C)C.

What is the InChIKey of (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid?

The InChIKey is CNTPNPQSYDYGRI-WIYPLRADSA-N. The full InChI is InChI=1S/C61H111N11O13/c1-24-26-27-39(13)31-45(54(76)65-43(25-2)61(83)84)69(19)60(82)51(38(11)12)72(22)58(80)47(30-36(7)8)71(21)57(79)46(29-35(5)6)70(20)56(78)42(16)64-52(74)41(15)63-53(75)44(28-34(3)4)68(18)59(81)49(37(9)10)67-55(77)50(40(14)33-85-23)66-48(73)32-62-17/h24,26,34-47,49-51,62H,25,27-33H2,1-23H3,(H,63,75)(H,64,74)(H,65,76)(H,66,73)(H,67,77)(H,83,84)/b26-24+/t39-,40-,41+,42-,43+,44+,45+,46+,47+,49?,50+,51?/m1/s1.

What are the key properties of (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid?

(2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid has a molecular weight of 1206.62 g/mol, XLogP of 3.02, 38 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E,2S,4R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-4-methoxy-3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid is sourced from PubChem (CID 126575946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).