(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C36H66N14O11S — CID 101064508

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 101064508) has the molecular formula C36H66N14O11S and a molecular weight of 903.08 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 101064508
• Molecular Formula: C36H66N14O11S
• Molecular Weight: 903.08 g/mol
• Exact Mass: 902.48
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C36H66N14O11S/c1-4-19(2)27(32(58)47-22(34(60)61)9-6-13-43-36(40)41)49-30(56)21(11-15-62-3)46-31(57)25-10-7-14-50(25)33(59)24(18-52)45-26(53)16-44-29(55)23(17-51)48-28(54)20(37)8-5-12-42-35(38)39/h19-25,27,51-52H,4-18,37H2,1-3H3,(H,44,55)(H,45,53)(H,46,57)(H,47,58)(H,48,54)(H,49,56)(H,60,61)(H4,38,39,42)(H4,40,41,43)/t19-,20-,21-,22-,23-,24-,25-,27-/m0/s1
• InChIKey: NGIBXUQOKMYSAO-SPIUYPDKSA-N
• XLogP: -6.18
• TPSA: 427.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.08
LogP ≤ 5	-6.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

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 (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 101064508) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is NGIBXUQOKMYSAO-SPIUYPDKSA-N. The full InChI is InChI=1S/C36H66N14O11S/c1-4-19(2)27(32(58)47-22(34(60)61)9-6-13-43-36(40)41)49-30(56)21(11-15-62-3)46-31(57)25-10-7-14-50(25)33(59)24(18-52)45-26(53)16-44-29(55)23(17-51)48-28(54)20(37)8-5-12-42-35(38)39/h19-25,27,51-52H,4-18,37H2,1-3H3,(H,44,55)(H,45,53)(H,46,57)(H,47,58)(H,48,54)(H,49,56)(H,60,61)(H4,38,39,42)(H4,40,41,43)/t19-,20-,21-,22-,23-,24-,25-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 903.08 g/mol, XLogP of -6.18, 29 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 101064508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).