(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid

C39H68N12O11S — CID 59546564

About (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid

(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid (PubChem CID 59546564) has the molecular formula C39H68N12O11S and a molecular weight of 913.11 g/mol. Its IUPAC name is (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid
• PubChem CID: 59546564
• Molecular Formula: C39H68N12O11S
• Molecular Weight: 913.11 g/mol
• Exact Mass: 912.49
• IUPAC Name: (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid
• SMILES: CN(CCCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)C1CCCN1C(=O)CN)C(=O)O)S(C)(=O)=O
• InChI: InChI=1S/C39H68N12O11S/c1-48(63(2,61)62)21-10-17-31(52)43-18-4-3-11-27(38(59)60)46-32(53)16-6-19-44-34(55)28-13-8-23-50(28)37(58)30-15-9-24-51(30)36(57)26(12-5-20-45-39(41)42)47-35(56)29-14-7-22-49(29)33(54)25-40/h26-30H,3-25,40H2,1-2H3,(H,43,52)(H,44,55)(H,46,53)(H,47,56)(H,59,60)(H4,41,42,45)/t26-,27-,28-,29?,30-/m0/s1
• InChIKey: PJSYDBASPLCXMF-MXXJOJCCSA-N
• XLogP: -3.12
• TPSA: 342.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.11
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	8
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 (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid (CID 59546564) is (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid is CN(CCCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)C1CCCN1C(=O)CN)C(=O)O)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid?

The InChIKey is PJSYDBASPLCXMF-MXXJOJCCSA-N. The full InChI is InChI=1S/C39H68N12O11S/c1-48(63(2,61)62)21-10-17-31(52)43-18-4-3-11-27(38(59)60)46-32(53)16-6-19-44-34(55)28-13-8-23-50(28)37(58)30-15-9-24-51(30)36(57)26(12-5-20-45-39(41)42)47-35(56)29-14-7-22-49(29)33(54)25-40/h26-30H,3-25,40H2,1-2H3,(H,43,52)(H,44,55)(H,46,53)(H,47,56)(H,59,60)(H4,41,42,45)/t26-,27-,28-,29?,30-/m0/s1.

What are the key properties of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid?

(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid has a molecular weight of 913.11 g/mol, XLogP of -3.12, 26 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[4-[methyl(methylsulfonyl)amino]butanoylamino]hexanoic acid is sourced from PubChem (CID 59546564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).