(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C29H44N6O9 — CID 175936596

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 175936596) has the molecular formula C29H44N6O9 and a molecular weight of 620.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 175936596
• Molecular Formula: C29H44N6O9
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.32
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
• InChI: InChI=1S/C29H44N6O9/c1-15(2)12-21(29(43)44)34-27(41)20(13-17-8-6-5-7-9-17)33-28(42)24(16(3)4)35-26(40)19(10-11-22(31)36)32-25(39)18(30)14-23(37)38/h5-9,15-16,18-21,24H,10-14,30H2,1-4H3,(H2,31,36)(H,32,39)(H,33,42)(H,34,41)(H,35,40)(H,37,38)(H,43,44)/t18-,19-,20-,21-,24-/m0/s1
• InChIKey: DTUITJCITUHULU-TVJXPIDLSA-N
• XLogP: -0.98
• TPSA: 260.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 175936596) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is DTUITJCITUHULU-TVJXPIDLSA-N. The full InChI is InChI=1S/C29H44N6O9/c1-15(2)12-21(29(43)44)34-27(41)20(13-17-8-6-5-7-9-17)33-28(42)24(16(3)4)35-26(40)19(10-11-22(31)36)32-25(39)18(30)14-23(37)38/h5-9,15-16,18-21,24H,10-14,30H2,1-4H3,(H2,31,36)(H,32,39)(H,33,42)(H,34,41)(H,35,40)(H,37,38)(H,43,44)/t18-,19-,20-,21-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 620.70 g/mol, XLogP of -0.98, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175936596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).