(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide

C27H42N4O5 — CID 10601551

About (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 10601551) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 10601551
• Molecular Formula: C27H42N4O5
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.32
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCC1CCCCC1)C(C)C
• InChI: InChI=1S/C27H42N4O5/c1-17(2)24(27(36)29-18(3)25(34)28-15-14-20-8-6-5-7-9-20)31-26(35)23(30-19(4)32)16-21-10-12-22(33)13-11-21/h10-13,17-18,20,23-24,33H,5-9,14-16H2,1-4H3,(H,28,34)(H,29,36)(H,30,32)(H,31,35)/t18-,23-,24-/m0/s1
• InChIKey: ILKCNTQJAYESRP-NWVWQQAFSA-N
• XLogP: 2.17
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide (CID 10601551) is (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCC1CCCCC1)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is ILKCNTQJAYESRP-NWVWQQAFSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-17(2)24(27(36)29-18(3)25(34)28-15-14-20-8-6-5-7-9-20)31-26(35)23(30-19(4)32)16-21-10-12-22(33)13-11-21/h10-13,17-18,20,23-24,33H,5-9,14-16H2,1-4H3,(H,28,34)(H,29,36)(H,30,32)(H,31,35)/t18-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide?

(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 502.66 g/mol, XLogP of 2.17, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 10601551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).