methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate

C24H37N5O7 — CID 10625431

About methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate (PubChem CID 10625431) has the molecular formula C24H37N5O7 and a molecular weight of 507.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
• PubChem CID: 10625431
• Molecular Formula: C24H37N5O7
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.27
• IUPAC Name: methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O
• InChI: InChI=1S/C24H37N5O7/c1-13(2)10-16(28-23(34)20(26)14(3)30)21(32)27-17(12-19(25)31)22(33)29-18(24(35)36-4)11-15-8-6-5-7-9-15/h5-9,13-14,16-18,20,30H,10-12,26H2,1-4H3,(H2,25,31)(H,27,32)(H,28,34)(H,29,33)/t14-,16+,17+,18+,20+/m1/s1
• InChIKey: CTSUUCXPFJCYAT-VTRWRZSMSA-N
• XLogP: -1.51
• TPSA: 202.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate (CID 10625431) is methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O.

What is the InChIKey of methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The InChIKey is CTSUUCXPFJCYAT-VTRWRZSMSA-N. The full InChI is InChI=1S/C24H37N5O7/c1-13(2)10-16(28-23(34)20(26)14(3)30)21(32)27-17(12-19(25)31)22(33)29-18(24(35)36-4)11-15-8-6-5-7-9-15/h5-9,13-14,16-18,20,30H,10-12,26H2,1-4H3,(H2,25,31)(H,27,32)(H,28,34)(H,29,33)/t14-,16+,17+,18+,20+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate has a molecular weight of 507.59 g/mol, XLogP of -1.51, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10625431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).