(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid

C28H45N5O6 — CID 175831333

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid (PubChem CID 175831333) has the molecular formula C28H45N5O6 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
• PubChem CID: 175831333
• Molecular Formula: C28H45N5O6
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.34
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C28H45N5O6/c1-6-18(4)24(30-19(5)34)27(37)33-23(17(2)3)26(36)32-22(16-20-12-8-7-9-13-20)25(35)31-21(28(38)39)14-10-11-15-29/h7-9,12-13,17-18,21-24H,6,10-11,14-16,29H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)/t18-,21-,22-,23-,24-/m0/s1
• InChIKey: AOMXMQRGDVMPSC-NHKCCNDQSA-N
• XLogP: 1.10
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	1.10
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 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid (CID 175831333) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid?

The InChIKey is AOMXMQRGDVMPSC-NHKCCNDQSA-N. The full InChI is InChI=1S/C28H45N5O6/c1-6-18(4)24(30-19(5)34)27(37)33-23(17(2)3)26(36)32-22(16-20-12-8-7-9-13-20)25(35)31-21(28(38)39)14-10-11-15-29/h7-9,12-13,17-18,21-24H,6,10-11,14-16,29H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)/t18-,21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid has a molecular weight of 547.70 g/mol, XLogP of 1.10, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid is sourced from PubChem (CID 175831333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).