(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid

C26H44N10O13S — CID 118722398

About (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid (PubChem CID 118722398) has the molecular formula C26H44N10O13S and a molecular weight of 736.76 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 118722398
• Molecular Formula: C26H44N10O13S
• Molecular Weight: 736.76 g/mol
• Exact Mass: 736.28
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)C(=O)O
• InChI: InChI=1S/C26H44N10O13S/c27-13(2-1-3-30-26(28)29)22(44)31-7-17(38)32-14(6-18(39)40)23(45)33-15(24(46)47)11-50-10-12-8-36(35-34-12)4-5-48-25-21(43)20(42)19(41)16(9-37)49-25/h8,13-16,19-21,25,37,41-43H,1-7,9-11,27H2,(H,31,44)(H,32,38)(H,33,45)(H,39,40)(H,46,47)(H4,28,29,30)/t13-,14-,15-,16+,19+,20-,21-,25-/m0/s1
• InChIKey: QRHAKFIOAWDJIR-LXXFIDNASA-N
• XLogP: -6.65
• TPSA: 382.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.76
LogP ≤ 5	-6.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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 (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid (CID 118722398) is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid is NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)C(=O)O.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid?

The InChIKey is QRHAKFIOAWDJIR-LXXFIDNASA-N. The full InChI is InChI=1S/C26H44N10O13S/c27-13(2-1-3-30-26(28)29)22(44)31-7-17(38)32-14(6-18(39)40)23(45)33-15(24(46)47)11-50-10-12-8-36(35-34-12)4-5-48-25-21(43)20(42)19(41)16(9-37)49-25/h8,13-16,19-21,25,37,41-43H,1-7,9-11,27H2,(H,31,44)(H,32,38)(H,33,45)(H,39,40)(H,46,47)(H4,28,29,30)/t13-,14-,15-,16+,19+,20-,21-,25-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 736.76 g/mol, XLogP of -6.65, 22 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118722398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).