(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid)

C31H47F6N5O6 — CID 172831069

About (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172831069) has the molecular formula C31H47F6N5O6 and a molecular weight of 699.73 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 172831069
• Molecular Formula: C31H47F6N5O6
• Molecular Weight: 699.73 g/mol
• Exact Mass: 699.34
• IUPAC Name: (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(C)[C@H](N)C(=O)N[C@@H](C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H45N5O2.2C2HF3O2/c1-3-18(2)24(29)26(33)32-25(27(34)31-17-19-14-15-22(28)30-16-19)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21;2*3-2(4,5)1(6)7/h14-16,18,20-21,23-25H,3-13,17,29H2,1-2H3,(H2,28,30)(H,31,34)(H,32,33);2*(H,6,7)/t18?,24-,25+;;/m0../s1
• InChIKey: VNCARFWEWSDNTE-VKPYMYKNSA-N
• XLogP: 5.18
• TPSA: 197.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.73
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid) (CID 172831069) is (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid) is CCC(C)[C@H](N)C(=O)N[C@@H](C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VNCARFWEWSDNTE-VKPYMYKNSA-N. The full InChI is InChI=1S/C27H45N5O2.2C2HF3O2/c1-3-18(2)24(29)26(33)32-25(27(34)31-17-19-14-15-22(28)30-16-19)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21;2*3-2(4,5)1(6)7/h14-16,18,20-21,23-25H,3-13,17,29H2,1-2H3,(H2,28,30)(H,31,34)(H,32,33);2*(H,6,7)/t18?,24-,25+;;/m0../s1.

What are the key properties of (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 699.73 g/mol, XLogP of 5.18, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172831069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).