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

C28H49N11O5 — CID 70684173

IUPACphenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
SMILESCC(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)NCCCN
InChIInChI=1S/C28H49N11O5/c1-18(2)23(26(43)38-21(12-7-15-36-28(32)33)24(41)34-16-8-13-29)39-25(42)20(11-6-14-35-27(30)31)37-17-22(40)44-19-9-4-3-5-10-19/h3-5,9-10,18,20-21,23,37H,6-8,11-17,29H2,1-2H3,(H,34,41)(H,38,43)(H,39,42)(H4,30,31,35)(H4,32,33,36)/t20-,21-,23-/m0/s1
InChIKeyYNBJVCQEZLDAMW-FUDKSRODSA-N
MW619.77 g/mol
LogP-2.25
Rot. Bonds21

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

phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate (PubChem CID 70684173) has the molecular formula C28H49N11O5 and a molecular weight of 619.77 g/mol. Its IUPAC name is phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate.

Molecular Properties

Compound Namephenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
PubChem CID70684173
Molecular FormulaC28H49N11O5
Molecular Weight619.77 g/mol
Exact Mass619.39
IUPAC Namephenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
SMILESCC(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)NCCCN
InChIInChI=1S/C28H49N11O5/c1-18(2)23(26(43)38-21(12-7-15-36-28(32)33)24(41)34-16-8-13-29)39-25(42)20(11-6-14-35-27(30)31)37-17-22(40)44-19-9-4-3-5-10-19/h3-5,9-10,18,20-21,23,37H,6-8,11-17,29H2,1-2H3,(H,34,41)(H,38,43)(H,39,42)(H4,30,31,35)(H4,32,33,36)/t20-,21-,23-/m0/s1
InChIKeyYNBJVCQEZLDAMW-FUDKSRODSA-N
XLogP-2.25
TPSA280.45 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 5-2.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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'}

Analyze phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate?
The IUPAC name of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate (CID 70684173) is phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate.
What is the SMILES notation for phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate?
The canonical SMILES for phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-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)NCCCN.
What is the InChIKey of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate?
The InChIKey is YNBJVCQEZLDAMW-FUDKSRODSA-N. The full InChI is InChI=1S/C28H49N11O5/c1-18(2)23(26(43)38-21(12-7-15-36-28(32)33)24(41)34-16-8-13-29)39-25(42)20(11-6-14-35-27(30)31)37-17-22(40)44-19-9-4-3-5-10-19/h3-5,9-10,18,20-21,23,37H,6-8,11-17,29H2,1-2H3,(H,34,41)(H,38,43)(H,39,42)(H4,30,31,35)(H4,32,33,36)/t20-,21-,23-/m0/s1.
What are the key properties of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate?
phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate has a molecular weight of 619.77 g/mol, XLogP of -2.25, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate is sourced from PubChem (CID 70684173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).