(2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid

C51H91N9O12 — CID 174694078

About (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid

(2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid (PubChem CID 174694078) has the molecular formula C51H91N9O12 and a molecular weight of 1022.34 g/mol. Its IUPAC name is (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid
• PubChem CID: 174694078
• Molecular Formula: C51H91N9O12
• Molecular Weight: 1022.34 g/mol
• Exact Mass: 1021.68
• IUPAC Name: (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid
• SMILES: CNC(CO)C(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(=O)[C@@](C(=O)O)(C(C)O)N(C)C1=CCC1)C(C)C)C(C)C
• InChI: InChI=1S/C51H91N9O12/c1-27(2)23-37(56(15)49(70)40(30(7)8)55-44(65)36(26-61)52-14)45(66)53-32(11)43(64)54-33(12)46(67)57(16)38(24-28(3)4)47(68)58(17)39(25-29(5)6)48(69)59(18)41(31(9)10)42(63)51(34(13)62,50(71)72)60(19)35-21-20-22-35/h21,27-34,36-41,52,61-62H,20,22-26H2,1-19H3,(H,53,66)(H,54,64)(H,55,65)(H,71,72)/t32?,33?,34?,36?,37?,38?,39?,40?,41?,51-/m1/s1
• InChIKey: JWFZNHHNHBUUAH-LIMUQOICSA-N
• XLogP: 1.20
• TPSA: 278.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.34
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid?

The IUPAC name of (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid (CID 174694078) is (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid.

What is the SMILES notation for (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid?

The canonical SMILES for (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid is CNC(CO)C(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(=O)[C@@](C(=O)O)(C(C)O)N(C)C1=CCC1)C(C)C)C(C)C.

What is the InChIKey of (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid?

The InChIKey is JWFZNHHNHBUUAH-LIMUQOICSA-N. The full InChI is InChI=1S/C51H91N9O12/c1-27(2)23-37(56(15)49(70)40(30(7)8)55-44(65)36(26-61)52-14)45(66)53-32(11)43(64)54-33(12)46(67)57(16)38(24-28(3)4)47(68)58(17)39(25-29(5)6)48(69)59(18)41(31(9)10)42(63)51(34(13)62,50(71)72)60(19)35-21-20-22-35/h21,27-34,36-41,52,61-62H,20,22-26H2,1-19H3,(H,53,66)(H,54,64)(H,55,65)(H,71,72)/t32?,33?,34?,36?,37?,38?,39?,40?,41?,51-/m1/s1.

What are the key properties of (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid?

(2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid has a molecular weight of 1022.34 g/mol, XLogP of 1.20, 30 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[cyclobuten-1-yl(methyl)amino]-2-(1-hydroxyethyl)-4-[[2-[[2-[2-[2-[[2-[[2-[[3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-5-methyl-3-oxohexanoic acid is sourced from PubChem (CID 174694078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).