(2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid

C27H37F3N4O5 — CID 70209676

About (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70209676) has the molecular formula C27H37F3N4O5 and a molecular weight of 554.61 g/mol. Its IUPAC name is (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70209676
• Molecular Formula: C27H37F3N4O5
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.27
• IUPAC Name: (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NCCC[C@@H](N)C(=O)N(CC1CCCCC1)[C@@H](CNc1ccc2ccccc2c1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H36N4O3.C2HF3O2/c26-14-6-11-22(27)24(30)29(17-18-7-2-1-3-8-18)23(25(31)32)16-28-21-13-12-19-9-4-5-10-20(19)15-21;3-2(4,5)1(6)7/h4-5,9-10,12-13,15,18,22-23,28H,1-3,6-8,11,14,16-17,26-27H2,(H,31,32);(H,6,7)/t22-,23+;/m1./s1
• InChIKey: NJBHZJMKWQVUAF-RFPXDPOKSA-N
• XLogP: 3.81
• TPSA: 158.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 70209676) is (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid is NCCC[C@@H](N)C(=O)N(CC1CCCCC1)[C@@H](CNc1ccc2ccccc2c1)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NJBHZJMKWQVUAF-RFPXDPOKSA-N. The full InChI is InChI=1S/C25H36N4O3.C2HF3O2/c26-14-6-11-22(27)24(30)29(17-18-7-2-1-3-8-18)23(25(31)32)16-28-21-13-12-19-9-4-5-10-20(19)15-21;3-2(4,5)1(6)7/h4-5,9-10,12-13,15,18,22-23,28H,1-3,6-8,11,14,16-17,26-27H2,(H,31,32);(H,6,7)/t22-,23+;/m1./s1.

What are the key properties of (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?

(2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 554.61 g/mol, XLogP of 3.81, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70209676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).