H-Phe-2Nal-D-Nle-Cha-NH2

C₃₇H₄₉N₅O₄ — CID 73356721

About H-Phe-2Nal-D-Nle-Cha-NH2

H-Phe-2Nal-D-Nle-Cha-NH2 (PubChem CID 73356721) has the molecular formula C₃₇H₄₉N₅O₄ and a molecular weight of 627.83 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: H-Phe-2Nal-D-Nle-Cha-NH2
• PubChem CID: 73356721
• Molecular Formula: C₃₇H₄₉N₅O₄
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.38
• IUPAC Name: (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]hexanamide
• SMILES: CCCC[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
• InChI: InChI=1S/C37H49N5O4/c1-2-3-18-31(36(45)41-32(34(39)43)23-26-14-8-5-9-15-26)40-37(46)33(24-27-19-20-28-16-10-11-17-29(28)21-27)42-35(44)30(38)22-25-12-6-4-7-13-25/h4,6-7,10-13,16-17,19-21,26,30-33H,2-3,5,8-9,14-15,18,22-24,38H2,1H3,(H2,39,43)(H,40,46)(H,41,45)(H,42,44)/t30-,31+,32-,33-/m0/s1
• InChIKey: DESAEMFRXKHHIM-YGXYGYJOSA-N
• XLogP: 4.05
• TPSA: 156.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of H-Phe-2Nal-D-Nle-Cha-NH2?

The IUPAC name of H-Phe-2Nal-D-Nle-Cha-NH2 (CID 73356721) is (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]hexanamide.

What is the SMILES notation for H-Phe-2Nal-D-Nle-Cha-NH2?

The canonical SMILES for H-Phe-2Nal-D-Nle-Cha-NH2 is CCCC[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O.

What is the InChIKey of H-Phe-2Nal-D-Nle-Cha-NH2?

The InChIKey is DESAEMFRXKHHIM-YGXYGYJOSA-N. The full InChI is InChI=1S/C37H49N5O4/c1-2-3-18-31(36(45)41-32(34(39)43)23-26-14-8-5-9-15-26)40-37(46)33(24-27-19-20-28-16-10-11-17-29(28)21-27)42-35(44)30(38)22-25-12-6-4-7-13-25/h4,6-7,10-13,16-17,19-21,26,30-33H,2-3,5,8-9,14-15,18,22-24,38H2,1H3,(H2,39,43)(H,40,46)(H,41,45)(H,42,44)/t30-,31+,32-,33-/m0/s1.

What are the key properties of H-Phe-2Nal-D-Nle-Cha-NH2?

H-Phe-2Nal-D-Nle-Cha-NH2 has a molecular weight of 627.83 g/mol, XLogP of 4.05, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for H-Phe-2Nal-D-Nle-Cha-NH2 is sourced from PubChem (CID 73356721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 73356721 — identifiers, structure, computed properties (public domain)

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