(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid

C34H56N4O7 — CID 10532096

About (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid (PubChem CID 10532096) has the molecular formula C34H56N4O7 and a molecular weight of 632.84 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
• PubChem CID: 10532096
• Molecular Formula: C34H56N4O7
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.41
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C34H56N4O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-30(40)36-27(20-21-31(41)42)33(44)38-29(23-25-16-18-26(39)19-17-25)34(45)37-28(32(35)43)22-24(2)3/h16-19,24,27-29,39H,4-15,20-23H2,1-3H3,(H2,35,43)(H,36,40)(H,37,45)(H,38,44)(H,41,42)/t27-,28-,29-/m0/s1
• InChIKey: VDDAYCJRLYFNQK-AWCRTANDSA-N
• XLogP: 4.49
• TPSA: 187.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid (CID 10532096) is (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid is CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid?

The InChIKey is VDDAYCJRLYFNQK-AWCRTANDSA-N. The full InChI is InChI=1S/C34H56N4O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-30(40)36-27(20-21-31(41)42)33(44)38-29(23-25-16-18-26(39)19-17-25)34(45)37-28(32(35)43)22-24(2)3/h16-19,24,27-29,39H,4-15,20-23H2,1-3H3,(H2,35,43)(H,36,40)(H,37,45)(H,38,44)(H,41,42)/t27-,28-,29-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid has a molecular weight of 632.84 g/mol, XLogP of 4.49, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid is sourced from PubChem (CID 10532096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).