(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C26H44N12O8 — CID 11802396

About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 11802396) has the molecular formula C26H44N12O8 and a molecular weight of 652.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 11802396
• Molecular Formula: C26H44N12O8
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.34
• IUPAC Name: (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CCC(NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)C(N)=O
• InChI: InChI=1S/C26H44N12O8/c1-4-16(21(27)42)36-25(46)19(11-39)35-20(41)10-32-23(44)18(8-15-9-30-12-33-15)38-24(45)17(6-5-7-31-26(28)29)37-22(43)13(2)34-14(3)40/h9,12-13,16-19,39H,4-8,10-11H2,1-3H3,(H2,27,42)(H,30,33)(H,32,44)(H,34,40)(H,35,41)(H,36,46)(H,37,43)(H,38,45)(H4,28,29,31)/t13-,16?,17-,18-,19-/m0/s1
• InChIKey: AGEDXFZWEXXFIV-FTUJKYKFSA-N
• XLogP: -5.53
• TPSA: 331.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	11
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-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 11802396) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CCC(NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is AGEDXFZWEXXFIV-FTUJKYKFSA-N. The full InChI is InChI=1S/C26H44N12O8/c1-4-16(21(27)42)36-25(46)19(11-39)35-20(41)10-32-23(44)18(8-15-9-30-12-33-15)38-24(45)17(6-5-7-31-26(28)29)37-22(43)13(2)34-14(3)40/h9,12-13,16-19,39H,4-8,10-11H2,1-3H3,(H2,27,42)(H,30,33)(H,32,44)(H,34,40)(H,35,41)(H,36,46)(H,37,43)(H,38,45)(H4,28,29,31)/t13-,16?,17-,18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 652.71 g/mol, XLogP of -5.53, 20 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 11802396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).