(2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)

C38H60F6N8O10S — CID 155977525

About (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155977525) has the molecular formula C38H60F6N8O10S and a molecular weight of 935.00 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155977525
• Molecular Formula: C38H60F6N8O10S
• Molecular Weight: 935.00 g/mol
• Exact Mass: 934.41
• IUPAC Name: (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H58N8O6S.2C2HF3O2/c1-6-22(4)29(42-33(47)27(19-23-12-8-7-9-13-23)41-31(45)24(36)14-10-11-16-35)34(48)38-20-28(43)39-26(18-21(2)3)32(46)40-25(30(37)44)15-17-49-5;2*3-2(4,5)1(6)7/h7-9,12-13,21-22,24-27,29H,6,10-11,14-20,35-36H2,1-5H3,(H2,37,44)(H,38,48)(H,39,43)(H,40,46)(H,41,45)(H,42,47);2*(H,6,7)/t22-,24-,25-,26-,27-,29-;;/m0../s1
• InChIKey: UOSNYQKSNWPKMQ-XNYYMLJVSA-N
• XLogP: 1.34
• TPSA: 315.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.00
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) (CID 155977525) is (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UOSNYQKSNWPKMQ-XNYYMLJVSA-N. The full InChI is InChI=1S/C34H58N8O6S.2C2HF3O2/c1-6-22(4)29(42-33(47)27(19-23-12-8-7-9-13-23)41-31(45)24(36)14-10-11-16-35)34(48)38-20-28(43)39-26(18-21(2)3)32(46)40-25(30(37)44)15-17-49-5;2*3-2(4,5)1(6)7/h7-9,12-13,21-22,24-27,29H,6,10-11,14-20,35-36H2,1-5H3,(H2,37,44)(H,38,48)(H,39,43)(H,40,46)(H,41,45)(H,42,47);2*(H,6,7)/t22-,24-,25-,26-,27-,29-;;/m0../s1.

What are the key properties of (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 935.00 g/mol, XLogP of 1.34, 24 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155977525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).