(3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

C28H48N4O7 — CID 10556355

About (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 10556355) has the molecular formula C28H48N4O7 and a molecular weight of 552.71 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 10556355
• Molecular Formula: C28H48N4O7
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.35
• IUPAC Name: (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1
• InChI: InChI=1S/C28H48N4O7/c1-3-32(25(34)12-8-11-20-13-15-29-16-14-20)19-24(33)30-22(18-26(35)36)27(37)31-23(28(38)39-4-2)17-21-9-6-5-7-10-21/h20-23,29H,3-19H2,1-2H3,(H,30,33)(H,31,37)(H,35,36)/t22-,23-/m0/s1
• InChIKey: UZNHOYQJOOERKP-GOTSBHOMSA-N
• XLogP: 1.98
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 10556355) is (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1.

What is the InChIKey of (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is UZNHOYQJOOERKP-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H48N4O7/c1-3-32(25(34)12-8-11-20-13-15-29-16-14-20)19-24(33)30-22(18-26(35)36)27(37)31-23(28(38)39-4-2)17-21-9-6-5-7-10-21/h20-23,29H,3-19H2,1-2H3,(H,30,33)(H,31,37)(H,35,36)/t22-,23-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 552.71 g/mol, XLogP of 1.98, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10556355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).