benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate

C22H28N4O4 — CID 10573727

IUPACbenzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate
SMILESNC(N)=NCCC[C@@H](O)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(27)20(28)26-18(14-16-8-3-1-4-9-16)21(29)30-15-17-10-5-2-6-11-17/h1-6,8-11,18-19,27H,7,12-15H2,(H,26,28)(H4,23,24,25)/t18-,19-/m1/s1
InChIKeyCQLYCHASYXJBKJ-RTBURBONSA-N
MW412.49 g/mol
LogP0.87
Rot. Bonds11

About benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate

benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate (PubChem CID 10573727) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate
PubChem CID10573727
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Namebenzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate
SMILESNC(N)=NCCC[C@@H](O)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(27)20(28)26-18(14-16-8-3-1-4-9-16)21(29)30-15-17-10-5-2-6-11-17/h1-6,8-11,18-19,27H,7,12-15H2,(H,26,28)(H4,23,24,25)/t18-,19-/m1/s1
InChIKeyCQLYCHASYXJBKJ-RTBURBONSA-N
XLogP0.87
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 175717157
(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175707125
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6427031
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18245761
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate
CID 175015537
benzyl N-[(2S)-1-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87991848

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate (CID 10573727) is benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate is NC(N)=NCCC[C@@H](O)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate?
The InChIKey is CQLYCHASYXJBKJ-RTBURBONSA-N. The full InChI is InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(27)20(28)26-18(14-16-8-3-1-4-9-16)21(29)30-15-17-10-5-2-6-11-17/h1-6,8-11,18-19,27H,7,12-15H2,(H,26,28)(H4,23,24,25)/t18-,19-/m1/s1.
What are the key properties of benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate?
benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate has a molecular weight of 412.49 g/mol, XLogP of 0.87, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10573727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).