(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide

C28H40N6O3 — CID 70796648

IUPAC(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)Nc1ccccc1-c1ncccn1)C(C)C)C1CCCCC1
InChIInChI=1S/C28H40N6O3/c1-18(2)24(27(36)32-22-15-10-9-14-21(22)25-30-16-11-17-31-25)34(5)28(37)23(20-12-7-6-8-13-20)33-26(35)19(3)29-4/h9-11,14-20,23-24,29H,6-8,12-13H2,1-5H3,(H,32,36)(H,33,35)/t19-,23-,24-/m0/s1
InChIKeyXXAFJSUCZPIJRK-IGKWTDBASA-N
MW508.67 g/mol
LogP3.24
Rot. Bonds10

About (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide

(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide (PubChem CID 70796648) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide
PubChem CID70796648
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Name(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)Nc1ccccc1-c1ncccn1)C(C)C)C1CCCCC1
InChIInChI=1S/C28H40N6O3/c1-18(2)24(27(36)32-22-15-10-9-14-21(22)25-30-16-11-17-31-25)34(5)28(37)23(20-12-7-6-8-13-20)33-26(35)19(3)29-4/h9-11,14-20,23-24,29H,6-8,12-13H2,1-5H3,(H,32,36)(H,33,35)/t19-,23-,24-/m0/s1
InChIKeyXXAFJSUCZPIJRK-IGKWTDBASA-N
XLogP3.24
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide?
The IUPAC name of (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide (CID 70796648) is (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)Nc1ccccc1-c1ncccn1)C(C)C)C1CCCCC1.
What is the InChIKey of (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide?
The InChIKey is XXAFJSUCZPIJRK-IGKWTDBASA-N. The full InChI is InChI=1S/C28H40N6O3/c1-18(2)24(27(36)32-22-15-10-9-14-21(22)25-30-16-11-17-31-25)34(5)28(37)23(20-12-7-6-8-13-20)33-26(35)19(3)29-4/h9-11,14-20,23-24,29H,6-8,12-13H2,1-5H3,(H,32,36)(H,33,35)/t19-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide?
(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide has a molecular weight of 508.67 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide is sourced from PubChem (CID 70796648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).