benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C33H52F3N7O8 — CID 118717570

About benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 118717570) has the molecular formula C33H52F3N7O8 and a molecular weight of 731.81 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 118717570
• Molecular Formula: C33H52F3N7O8
• Molecular Weight: 731.81 g/mol
• Exact Mass: 731.38
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H51N7O6.C2HF3O2/c1-20(2)17-25(26(39)18-27(40)36-23-13-8-5-9-14-23)37-28(41)21(3)35-29(42)24(15-10-16-34-30(32)33)38-31(43)44-19-22-11-6-4-7-12-22;3-2(4,5)1(6)7/h4,6-7,11-12,20-21,23-26,39H,5,8-10,13-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)(H4,32,33,34);(H,6,7)/t21-,24-,25-,26-;/m0./s1
• InChIKey: UHNRQZBFZCHMHS-GTLVUJQOSA-N
• XLogP: 2.20
• TPSA: 247.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.81
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 118717570) is benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is UHNRQZBFZCHMHS-GTLVUJQOSA-N. The full InChI is InChI=1S/C31H51N7O6.C2HF3O2/c1-20(2)17-25(26(39)18-27(40)36-23-13-8-5-9-14-23)37-28(41)21(3)35-29(42)24(15-10-16-34-30(32)33)38-31(43)44-19-22-11-6-4-7-12-22;3-2(4,5)1(6)7/h4,6-7,11-12,20-21,23-26,39H,5,8-10,13-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)(H4,32,33,34);(H,6,7)/t21-,24-,25-,26-;/m0./s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 731.81 g/mol, XLogP of 2.20, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118717570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).