[(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium

C33H53N12O4+3 — CID 117072073

About [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium

[(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium (PubChem CID 117072073) has the molecular formula C33H53N12O4+3 and a molecular weight of 681.87 g/mol. Its IUPAC name is [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium
• PubChem CID: 117072073
• Molecular Formula: C33H53N12O4+3
• Molecular Weight: 681.87 g/mol
• Exact Mass: 681.43
• IUPAC Name: [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)NCc1ccc(C(N)=[NH2+])cc1
• InChI: InChI=1S/C33H50N12O4/c1-20(2)27(45-30(48)25(11-7-17-41-33(38)39)43-26(46)18-21-8-4-3-5-9-21)31(49)44-24(10-6-16-40-32(36)37)29(47)42-19-22-12-14-23(15-13-22)28(34)35/h3-5,8-9,12-15,20,24-25,27H,6-7,10-11,16-19H2,1-2H3,(H3,34,35)(H,42,47)(H,43,46)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/p+3/t24-,25-,27-/m0/s1
• InChIKey: YGMAIAXBJLVVLI-KLJDGLGGSA-Q
• XLogP: -6.61
• TPSA: 300.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.87
LogP ≤ 5	-6.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	4

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 [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium?

The IUPAC name of [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium (CID 117072073) is [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium.

What is the SMILES notation for [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium?

The canonical SMILES for [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium is CC(C)[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)NCc1ccc(C(N)=[NH2+])cc1.

What is the InChIKey of [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium?

The InChIKey is YGMAIAXBJLVVLI-KLJDGLGGSA-Q. The full InChI is InChI=1S/C33H50N12O4/c1-20(2)27(45-30(48)25(11-7-17-41-33(38)39)43-26(46)18-21-8-4-3-5-9-21)31(49)44-24(10-6-16-40-32(36)37)29(47)42-19-22-12-14-23(15-13-22)28(34)35/h3-5,8-9,12-15,20,24-25,27H,6-7,10-11,16-19H2,1-2H3,(H3,34,35)(H,42,47)(H,43,46)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/p+3/t24-,25-,27-/m0/s1.

What are the key properties of [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium?

[(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium has a molecular weight of 681.87 g/mol, XLogP of -6.61, 20 rotatable bonds, 12 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-5-[[(2S)-1-[[(2S)-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-phenylacetyl)amino]pentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 117072073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).