(2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C18H30F6N6O8S2 — CID 3088296

About (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 3088296) has the molecular formula C18H30F6N6O8S2 and a molecular weight of 636.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 3088296
• Molecular Formula: C18H30F6N6O8S2
• Molecular Weight: 636.59 g/mol
• Exact Mass: 636.15
• IUPAC Name: (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@H](N)C(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)[C@H](C)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H28N6O4S2.2C2HF3O2/c1-9(15)13(23)19-7-11(21)17-3-5-25-26-6-4-18-12(22)8-20-14(24)10(2)16;2*3-2(4,5)1(6)7/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24);2*(H,6,7)/t9-,10-;;/m0../s1
• InChIKey: DHYAMVWMAJFAJM-BZDVOYDHSA-N
• XLogP: -1.21
• TPSA: 243.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 3088296) is (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is C[C@H](N)C(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)[C@H](C)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DHYAMVWMAJFAJM-BZDVOYDHSA-N. The full InChI is InChI=1S/C14H28N6O4S2.2C2HF3O2/c1-9(15)13(23)19-7-11(21)17-3-5-25-26-6-4-18-12(22)8-20-14(24)10(2)16;2*3-2(4,5)1(6)7/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24);2*(H,6,7)/t9-,10-;;/m0../s1.

What are the key properties of (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 636.59 g/mol, XLogP of -1.21, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 3088296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).