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

C32H48N12O5 — CID 70694673

IUPACphenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NCC(=O)Oc2ccccc2)C(C)C)cc1
InChIInChI=1S/C32H48N12O5/c1-19(2)26(44-28(46)23(10-6-16-39-31(35)36)41-18-25(45)49-22-8-4-3-5-9-22)30(48)43-24(11-7-17-40-32(37)38)29(47)42-21-14-12-20(13-15-21)27(33)34/h3-5,8-9,12-15,19,23-24,26,41H,6-7,10-11,16-18H2,1-2H3,(H3,33,34)(H,42,47)(H,43,48)(H,44,46)(H4,35,36,39)(H4,37,38,40)/t23-,24-,26-/m0/s1
InChIKeyTXGYYOZRFLNEHP-GNKBHMEESA-N
MW680.82 g/mol
LogP-0.79
Rot. Bonds20

About phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-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-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate (PubChem CID 70694673) has the molecular formula C32H48N12O5 and a molecular weight of 680.82 g/mol. Its IUPAC name is phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-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-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
PubChem CID70694673
Molecular FormulaC32H48N12O5
Molecular Weight680.82 g/mol
Exact Mass680.39
IUPAC Namephenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NCC(=O)Oc2ccccc2)C(C)C)cc1
InChIInChI=1S/C32H48N12O5/c1-19(2)26(44-28(46)23(10-6-16-39-31(35)36)41-18-25(45)49-22-8-4-3-5-9-22)30(48)43-24(11-7-17-40-32(37)38)29(47)42-21-14-12-20(13-15-21)27(33)34/h3-5,8-9,12-15,19,23-24,26,41H,6-7,10-11,16-18H2,1-2H3,(H3,33,34)(H,42,47)(H,43,48)(H,44,46)(H4,35,36,39)(H4,37,38,40)/t23-,24-,26-/m0/s1
InChIKeyTXGYYOZRFLNEHP-GNKBHMEESA-N
XLogP-0.79
TPSA304.30 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 5-0.79
H-Bond Donors ≤ 510
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-(4-carbamimidoylanilino)-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-(4-carbamimidoylanilino)-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-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate (CID 70694673) is phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-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-(4-carbamimidoylanilino)-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-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate is [H]/N=C(\N)c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NCC(=O)Oc2ccccc2)C(C)C)cc1.
What is the InChIKey of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-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 TXGYYOZRFLNEHP-GNKBHMEESA-N. The full InChI is InChI=1S/C32H48N12O5/c1-19(2)26(44-28(46)23(10-6-16-39-31(35)36)41-18-25(45)49-22-8-4-3-5-9-22)30(48)43-24(11-7-17-40-32(37)38)29(47)42-21-14-12-20(13-15-21)27(33)34/h3-5,8-9,12-15,19,23-24,26,41H,6-7,10-11,16-18H2,1-2H3,(H3,33,34)(H,42,47)(H,43,48)(H,44,46)(H4,35,36,39)(H4,37,38,40)/t23-,24-,26-/m0/s1.
What are the key properties of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-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-(4-carbamimidoylanilino)-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 680.82 g/mol, XLogP of -0.79, 20 rotatable bonds, 10 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-(4-carbamimidoylanilino)-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 70694673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).