(2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide

C29H51N5O6 — CID 143131474

IUPAC(2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CCCCN1CCCCC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C29H51N5O6/c1-20(2)15-22(27(38)29(5)19-40-29)32-26(37)18-31-28(39)23(16-21(3)4)33-25(36)17-30-24(35)11-7-10-14-34-12-8-6-9-13-34/h20-23H,6-19H2,1-5H3,(H,30,35)(H,31,39)(H,32,37)(H,33,36)/t22-,23-,29+/m0/s1
InChIKeyVHKVDOANLBQYBJ-SBZVUBOMSA-N
MW565.76 g/mol
LogP1.29
Rot. Bonds18

About (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide

(2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide (PubChem CID 143131474) has the molecular formula C29H51N5O6 and a molecular weight of 565.76 g/mol. Its IUPAC name is (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide
PubChem CID143131474
Molecular FormulaC29H51N5O6
Molecular Weight565.76 g/mol
Exact Mass565.38
IUPAC Name(2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CCCCN1CCCCC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C29H51N5O6/c1-20(2)15-22(27(38)29(5)19-40-29)32-26(37)18-31-28(39)23(16-21(3)4)33-25(36)17-30-24(35)11-7-10-14-34-12-8-6-9-13-34/h20-23H,6-19H2,1-5H3,(H,30,35)(H,31,39)(H,32,37)(H,33,36)/t22-,23-,29+/m0/s1
InChIKeyVHKVDOANLBQYBJ-SBZVUBOMSA-N
XLogP1.29
TPSA149.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.76
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide (CID 143131474) is (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide is CC(C)C[C@H](NC(=O)CNC(=O)CCCCN1CCCCC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide?
The InChIKey is VHKVDOANLBQYBJ-SBZVUBOMSA-N. The full InChI is InChI=1S/C29H51N5O6/c1-20(2)15-22(27(38)29(5)19-40-29)32-26(37)18-31-28(39)23(16-21(3)4)33-25(36)17-30-24(35)11-7-10-14-34-12-8-6-9-13-34/h20-23H,6-19H2,1-5H3,(H,30,35)(H,31,39)(H,32,37)(H,33,36)/t22-,23-,29+/m0/s1.
What are the key properties of (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide?
(2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide has a molecular weight of 565.76 g/mol, XLogP of 1.29, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide is sourced from PubChem (CID 143131474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).