phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate

C30H53N13O5 — CID 70690465

About phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate

phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate (PubChem CID 70690465) has the molecular formula C30H53N13O5 and a molecular weight of 675.84 g/mol. Its IUPAC name is phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate
• PubChem CID: 70690465
• Molecular Formula: C30H53N13O5
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.43
• IUPAC Name: phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCN=C(N)N
• InChI: InChI=1S/C30H53N13O5/c1-19(2)24(27(47)42-22(13-9-17-40-30(35)36)25(45)37-14-6-7-15-38-28(31)32)43-26(46)21(12-8-16-39-29(33)34)41-18-23(44)48-20-10-4-3-5-11-20/h3-5,10-11,19,21-22,24,41H,6-9,12-18H2,1-2H3,(H,37,45)(H,42,47)(H,43,46)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)/t21-,22-,24-/m0/s1
• InChIKey: IYZBLQOWMGDWSY-FIXSFTCYSA-N
• XLogP: -2.55
• TPSA: 318.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?

The IUPAC name of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate (CID 70690465) is phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate.

What is the SMILES notation for phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?

The canonical SMILES for phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate is CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCN=C(N)N.

What is the InChIKey of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?

The InChIKey is IYZBLQOWMGDWSY-FIXSFTCYSA-N. The full InChI is InChI=1S/C30H53N13O5/c1-19(2)24(27(47)42-22(13-9-17-40-30(35)36)25(45)37-14-6-7-15-38-28(31)32)43-26(46)21(12-8-16-39-29(33)34)41-18-23(44)48-20-10-4-3-5-11-20/h3-5,10-11,19,21-22,24,41H,6-9,12-18H2,1-2H3,(H,37,45)(H,42,47)(H,43,46)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)/t21-,22-,24-/m0/s1.

What are the key properties of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?

phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate has a molecular weight of 675.84 g/mol, XLogP of -2.55, 23 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate is sourced from PubChem (CID 70690465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).