benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane

C45H79N11O13 — CID 159345954

About benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane

benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane (PubChem CID 159345954) has the molecular formula C45H79N11O13 and a molecular weight of 982.19 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane
• PubChem CID: 159345954
• Molecular Formula: C45H79N11O13
• Molecular Weight: 982.19 g/mol
• Exact Mass: 981.59
• IUPAC Name: benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane
• SMILES: C.CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)OCc1ccccc1)[C@H](C)O)[C@H](C)O
• InChI: InChI=1S/C44H75N11O13.CH4/c1-9-24(6)33(54-37(61)28(16-13-17-48-44(46)47)50-38(62)29(18-22(2)3)51-39(63)32(45)36(60)23(4)5)41(65)55-34(25(7)57)40(64)49-19-31(59)53-35(26(8)58)42(66)52-30(20-56)43(67)68-21-27-14-11-10-12-15-27;/h10-12,14-15,22-26,28-30,32-36,56-58,60H,9,13,16-21,45H2,1-8H3,(H,49,64)(H,50,62)(H,51,63)(H,52,66)(H,53,59)(H,54,61)(H,55,65)(H4,46,47,48);1H4/t24-,25-,26-,28+,29-,30-,32-,33-,34-,35-,36+;/m0./s1
• InChIKey: LGSNASXZGSEWQR-YSEAFVCNSA-N
• XLogP: -3.37
• TPSA: 401.34 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.19
LogP ≤ 5	-3.37
H-Bond Donors ≤ 5	14
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'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane?

The IUPAC name of benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane (CID 159345954) is benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane.

What is the SMILES notation for benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane?

The canonical SMILES for benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane is C.CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)OCc1ccccc1)[C@H](C)O)[C@H](C)O.

What is the InChIKey of benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane?

The InChIKey is LGSNASXZGSEWQR-YSEAFVCNSA-N. The full InChI is InChI=1S/C44H75N11O13.CH4/c1-9-24(6)33(54-37(61)28(16-13-17-48-44(46)47)50-38(62)29(18-22(2)3)51-39(63)32(45)36(60)23(4)5)41(65)55-34(25(7)57)40(64)49-19-31(59)53-35(26(8)58)42(66)52-30(20-56)43(67)68-21-27-14-11-10-12-15-27;/h10-12,14-15,22-26,28-30,32-36,56-58,60H,9,13,16-21,45H2,1-8H3,(H,49,64)(H,50,62)(H,51,63)(H,52,66)(H,53,59)(H,54,61)(H,55,65)(H4,46,47,48);1H4/t24-,25-,26-,28+,29-,30-,32-,33-,34-,35-,36+;/m0./s1.

What are the key properties of benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane?

benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane has a molecular weight of 982.19 g/mol, XLogP of -3.37, 30 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;methane is sourced from PubChem (CID 159345954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).