(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

C39H70N12O8 — CID 102340758

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide (PubChem CID 102340758) has the molecular formula C39H70N12O8 and a molecular weight of 835.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
• PubChem CID: 102340758
• Molecular Formula: C39H70N12O8
• Molecular Weight: 835.06 g/mol
• Exact Mass: 834.54
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
• SMILES: CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C39H70N12O8/c1-22(2)18-27(46-32(53)15-14-24-10-6-5-7-11-24)35(56)49-28(19-23(3)4)36(57)50-29(21-40)38(59)51-17-9-13-30(51)37(58)47-25(12-8-16-45-39(43)44)34(55)48-26(33(42)54)20-31(41)52/h22-30H,5-21,40H2,1-4H3,(H2,41,52)(H2,42,54)(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,43,44,45)/t25-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: GXEWWEPRKCMGJF-WPMUBMLPSA-N
• XLogP: -1.77
• TPSA: 342.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.06
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide (CID 102340758) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide is CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

The InChIKey is GXEWWEPRKCMGJF-WPMUBMLPSA-N. The full InChI is InChI=1S/C39H70N12O8/c1-22(2)18-27(46-32(53)15-14-24-10-6-5-7-11-24)35(56)49-28(19-23(3)4)36(57)50-29(21-40)38(59)51-17-9-13-30(51)37(58)47-25(12-8-16-45-39(43)44)34(55)48-26(33(42)54)20-31(41)52/h22-30H,5-21,40H2,1-4H3,(H2,41,52)(H2,42,54)(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,43,44,45)/t25-,26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide has a molecular weight of 835.06 g/mol, XLogP of -1.77, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide is sourced from PubChem (CID 102340758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).