(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid

C61H111N11O13 — CID 10464049

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

(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid (PubChem CID 10464049) has the molecular formula C61H111N11O13 and a molecular weight of 1206.62 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
• PubChem CID: 10464049
• Molecular Formula: C61H111N11O13
• Molecular Weight: 1206.62 g/mol
• Exact Mass: 1205.84
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
• SMILES: C/C=C/CC(C)C(O)C(C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)O)C(C)C)C(C)C)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)NC(=O)[C@H](C)N
• InChI: InChI=1S/C61H111N11O13/c1-25-27-28-39(15)51(74)50(54(77)64-42(26-2)56(79)66(18)32-46(73)67(19)43(29-33(3)4)53(76)65-47(36(9)10)59(82)71(23)49(38(13)14)61(84)85)72(24)60(83)48(37(11)12)70(22)58(81)45(31-35(7)8)69(21)57(80)44(30-34(5)6)68(20)55(78)41(17)63-52(75)40(16)62/h25,27,33-45,47-51,74H,26,28-32,62H2,1-24H3,(H,63,75)(H,64,77)(H,65,76)(H,84,85)/b27-25+/t39?,40-,41+,42-,43-,44-,45-,47-,48-,49+,50?,51?/m0/s1
• InChIKey: ZXWSQFUKHUYTNC-ADVOLLCPSA-N
• XLogP: 2.79
• TPSA: 313.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.62
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	6
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 (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid (CID 10464049) is (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid.

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

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

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

The InChIKey is ZXWSQFUKHUYTNC-ADVOLLCPSA-N. The full InChI is InChI=1S/C61H111N11O13/c1-25-27-28-39(15)51(74)50(54(77)64-42(26-2)56(79)66(18)32-46(73)67(19)43(29-33(3)4)53(76)65-47(36(9)10)59(82)71(23)49(38(13)14)61(84)85)72(24)60(83)48(37(11)12)70(22)58(81)45(31-35(7)8)69(21)57(80)44(30-34(5)6)68(20)55(78)41(17)63-52(75)40(16)62/h25,27,33-45,47-51,74H,26,28-32,62H2,1-24H3,(H,63,75)(H,64,77)(H,65,76)(H,84,85)/b27-25+/t39?,40-,41+,42-,43-,44-,45-,47-,48-,49+,50?,51?/m0/s1.

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

(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 1206.62 g/mol, XLogP of 2.79, 35 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10464049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).