(3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C43H51F3N8O9 — CID 10328304

About (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10328304) has the molecular formula C43H51F3N8O9 and a molecular weight of 880.92 g/mol. Its IUPAC name is (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 10328304
• Molecular Formula: C43H51F3N8O9
• Molecular Weight: 880.92 g/mol
• Exact Mass: 880.37
• IUPAC Name: (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)C2CC[C@@H](NC(=O)Cc3ccccc3)C(=O)N21)C(=O)N[C@H](CC(=O)O)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H50N8O7.C2HF3O2/c42-41(43)44-20-10-17-30(38(54)48-32(24-36(51)52)37(53)45-25-28-15-8-3-9-16-28)47-39(55)34-23-29(21-26-11-4-1-5-12-26)33-19-18-31(40(56)49(33)34)46-35(50)22-27-13-6-2-7-14-27;3-2(4,5)1(6)7/h1-9,11-16,29-34H,10,17-25H2,(H,45,53)(H,46,50)(H,47,55)(H,48,54)(H,51,52)(H4,42,43,44);(H,6,7)/t29-,30+,31-,32-,33?,34+;/m1./s1
• InChIKey: URMOCJICOLKCSH-LOQFFRDVSA-N
• XLogP: 1.78
• TPSA: 275.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.92
LogP ≤ 5	1.78
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 (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 10328304) is (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)C2CC[C@@H](NC(=O)Cc3ccccc3)C(=O)N21)C(=O)N[C@H](CC(=O)O)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is URMOCJICOLKCSH-LOQFFRDVSA-N. The full InChI is InChI=1S/C41H50N8O7.C2HF3O2/c42-41(43)44-20-10-17-30(38(54)48-32(24-36(51)52)37(53)45-25-28-15-8-3-9-16-28)47-39(55)34-23-29(21-26-11-4-1-5-12-26)33-19-18-31(40(56)49(33)34)46-35(50)22-27-13-6-2-7-14-27;3-2(4,5)1(6)7/h1-9,11-16,29-34H,10,17-25H2,(H,45,53)(H,46,50)(H,47,55)(H,48,54)(H,51,52)(H4,42,43,44);(H,6,7)/t29-,30+,31-,32-,33?,34+;/m1./s1.

What are the key properties of (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

(3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 880.92 g/mol, XLogP of 1.78, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(benzylamino)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10328304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).