2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

C29H40N4O6 — CID 177209448

About 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 177209448) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 177209448
• Molecular Formula: C29H40N4O6
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)OC(C)(C)c1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C29H40N4O6/c1-18(2)25(28(38)31-19(3)26(36)32-22-13-11-20(17-34)12-14-22)33-27(37)23(30)15-16-24(35)39-29(4,5)21-9-7-6-8-10-21/h6-14,18-19,23,25,34H,15-17,30H2,1-5H3,(H,31,38)(H,32,36)(H,33,37)/t19-,23-,25-/m0/s1
• InChIKey: RSIPJHPMZJURTM-QXWFJRNPSA-N
• XLogP: 2.35
• TPSA: 159.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 177209448) is 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)OC(C)(C)c1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The InChIKey is RSIPJHPMZJURTM-QXWFJRNPSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-18(2)25(28(38)31-19(3)26(36)32-22-13-11-20(17-34)12-14-22)33-27(37)23(30)15-16-24(35)39-29(4,5)21-9-7-6-8-10-21/h6-14,18-19,23,25,34H,15-17,30H2,1-5H3,(H,31,38)(H,32,36)(H,33,37)/t19-,23-,25-/m0/s1.

What are the key properties of 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 540.66 g/mol, XLogP of 2.35, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylpropan-2-yl (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 177209448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).