[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate

C49H72F3N11O14 — CID 10677673

About [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 10677673) has the molecular formula C49H72F3N11O14 and a molecular weight of 1096.17 g/mol. Its IUPAC name is [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 10677673
• Molecular Formula: C49H72F3N11O14
• Molecular Weight: 1096.17 g/mol
• Exact Mass: 1095.52
• IUPAC Name: [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate
• SMILES: C[C@H](CC(=O)C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)C[C@H](C)NC(=O)C[C@@H](C)NC(=O)C[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC/N=C(\N)N[N+](=O)[O-].O=C([O-])C(F)(F)F
• InChI: InChI=1S/C47H71N11O12.C2HF3O2/c1-30(23-38(59)27-37(45(65)69-28-35-15-8-6-9-16-35)19-12-13-21-51-47(66)70-29-36-17-10-7-11-18-36)52-40(60)24-31(2)53-41(61)25-32(3)54-42(62)26-33(4)55-43(63)34(5)56-44(64)39(48)20-14-22-50-46(49)57-58(67)68;3-2(4,5)1(6)7/h6-11,15-18,30-34,37,39H,12-14,19-29,48H2,1-5H3,(H,51,66)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H3,49,50,57);(H,6,7)/t30-,31+,32-,33+,34+,37-,39+;/m1./s1
• InChIKey: XOEPXRDYMYFZBY-FZWORIIMSA-N
• XLogP: 0.27
• TPSA: 388.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.17
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate (CID 10677673) is [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate is C[C@H](CC(=O)C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)C[C@H](C)NC(=O)C[C@@H](C)NC(=O)C[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC/N=C(\N)N[N+](=O)[O-].O=C([O-])C(F)(F)F.

What is the InChIKey of [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate?

The InChIKey is XOEPXRDYMYFZBY-FZWORIIMSA-N. The full InChI is InChI=1S/C47H71N11O12.C2HF3O2/c1-30(23-38(59)27-37(45(65)69-28-35-15-8-6-9-16-35)19-12-13-21-51-47(66)70-29-36-17-10-7-11-18-36)52-40(60)24-31(2)53-41(61)25-32(3)54-42(62)26-33(4)55-43(63)34(5)56-44(64)39(48)20-14-22-50-46(49)57-58(67)68;3-2(4,5)1(6)7/h6-11,15-18,30-34,37,39H,12-14,19-29,48H2,1-5H3,(H,51,66)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H3,49,50,57);(H,6,7)/t30-,31+,32-,33+,34+,37-,39+;/m1./s1.

What are the key properties of [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate?

[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 1096.17 g/mol, XLogP of 0.27, 32 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10677673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).