benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C23H35FN6O6 — CID 126679453

About benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126679453) has the molecular formula C23H35FN6O6 and a molecular weight of 510.57 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126679453
• Molecular Formula: C23H35FN6O6
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.26
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C23H35FN6O6/c1-14(2)19(30-23(35)36-13-15-7-4-3-5-8-15)21(34)29-17(12-31)20(33)28-16(18(32)11-24)9-6-10-27-22(25)26/h3-5,7-8,14,16-17,19,31H,6,9-13H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H4,25,26,27)/t16-,17-,19-/m0/s1
• InChIKey: OFDILNLXAMBGLU-LNLFQRSKSA-N
• XLogP: -0.51
• TPSA: 198.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126679453) is benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OFDILNLXAMBGLU-LNLFQRSKSA-N. The full InChI is InChI=1S/C23H35FN6O6/c1-14(2)19(30-23(35)36-13-15-7-4-3-5-8-15)21(34)29-17(12-31)20(33)28-16(18(32)11-24)9-6-10-27-22(25)26/h3-5,7-8,14,16-17,19,31H,6,9-13H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H4,25,26,27)/t16-,17-,19-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 510.57 g/mol, XLogP of -0.51, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126679453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).