(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide

C52H94N10O10 — CID 166849224

About (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide

(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide (PubChem CID 166849224) has the molecular formula C52H94N10O10 and a molecular weight of 1019.38 g/mol. Its IUPAC name is (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide
• PubChem CID: 166849224
• Molecular Formula: C52H94N10O10
• Molecular Weight: 1019.38 g/mol
• Exact Mass: 1018.72
• IUPAC Name: (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide
• SMILES: C=C(C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CN)C(C)C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)NC)C(C)C
• InChI: InChI=1S/C52H94N10O10/c1-28(2)22-37(50(70)61(20)40(25-31(7)8)51(71)62(21)44(33(11)12)49(69)54-16)34(13)45(65)35(14)55-46(66)36(15)56-47(67)39(24-30(5)6)60(19)52(72)43(32(9)10)57-48(68)38(23-29(3)4)59(18)42(64)27-58(17)41(63)26-53/h28-33,35-40,43-44H,13,22-27,53H2,1-12,14-21H3,(H,54,69)(H,55,66)(H,56,67)(H,57,68)/t35-,36+,37-,38+,39+,40+,43+,44+/m1/s1
• InChIKey: AQLRICZCZYQVQX-CQIPZSDKSA-N
• XLogP: 2.19
• TPSA: 261.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.38
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide?

The IUPAC name of (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide (CID 166849224) is (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide.

What is the SMILES notation for (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide?

The canonical SMILES for (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide is C=C(C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CN)C(C)C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)NC)C(C)C.

What is the InChIKey of (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide?

The InChIKey is AQLRICZCZYQVQX-CQIPZSDKSA-N. The full InChI is InChI=1S/C52H94N10O10/c1-28(2)22-37(50(70)61(20)40(25-31(7)8)51(71)62(21)44(33(11)12)49(69)54-16)34(13)45(65)35(14)55-46(66)36(15)56-47(67)39(24-30(5)6)60(19)52(72)43(32(9)10)57-48(68)38(23-29(3)4)59(18)42(64)27-58(17)41(63)26-53/h28-33,35-40,43-44H,13,22-27,53H2,1-12,14-21H3,(H,54,69)(H,55,66)(H,56,67)(H,57,68)/t35-,36+,37-,38+,39+,40+,43+,44+/m1/s1.

What are the key properties of (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide?

(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide has a molecular weight of 1019.38 g/mol, XLogP of 2.19, 30 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide is sourced from PubChem (CID 166849224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).