4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride

C45H70FN11O10S — CID 10463648

About 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride

4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride (PubChem CID 10463648) has the molecular formula C45H70FN11O10S and a molecular weight of 976.19 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride
• PubChem CID: 10463648
• Molecular Formula: C45H70FN11O10S
• Molecular Weight: 976.19 g/mol
• Exact Mass: 975.50
• IUPAC Name: 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride
• SMILES: CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCc1ccc(S(=O)(=O)F)cc1)C(C)C
• InChI: InChI=1S/C45H70FN11O10S/c1-27(2)24-35(41(62)53-33(14-9-10-21-47)39(60)50-23-20-30-16-18-32(19-17-30)68(46,66)67)55-43(64)37(26-58)57-40(61)34(15-11-22-51-45(48)49)54-42(63)36(25-31-12-7-6-8-13-31)56-44(65)38(28(3)4)52-29(5)59/h6-8,12-13,16-19,27-28,33-38,58H,9-11,14-15,20-26,47H2,1-5H3,(H,50,60)(H,52,59)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,61)(H4,48,49,51)/t33-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: ULLWHUALVAUXSN-JPRYDEJLSA-N
• XLogP: -0.95
• TPSA: 348.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.19
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride?

The IUPAC name of 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride (CID 10463648) is 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride.

What is the SMILES notation for 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride?

The canonical SMILES for 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride is CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCc1ccc(S(=O)(=O)F)cc1)C(C)C.

What is the InChIKey of 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride?

The InChIKey is ULLWHUALVAUXSN-JPRYDEJLSA-N. The full InChI is InChI=1S/C45H70FN11O10S/c1-27(2)24-35(41(62)53-33(14-9-10-21-47)39(60)50-23-20-30-16-18-32(19-17-30)68(46,66)67)55-43(64)37(26-58)57-40(61)34(15-11-22-51-45(48)49)54-42(63)36(25-31-12-7-6-8-13-31)56-44(65)38(28(3)4)52-29(5)59/h6-8,12-13,16-19,27-28,33-38,58H,9-11,14-15,20-26,47H2,1-5H3,(H,50,60)(H,52,59)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,61)(H4,48,49,51)/t33-,34-,35-,36-,37-,38-/m0/s1.

What are the key properties of 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride?

4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride has a molecular weight of 976.19 g/mol, XLogP of -0.95, 30 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride is sourced from PubChem (CID 10463648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).