2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid

C22H27N5O4 — CID 54005681

IUPAC2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
SMILESNC(N)=NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C22H27N5O4/c23-22(24)25-13-7-12-17(20(30)26-14-18(28)29)27-21(31)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14H2,(H,26,30)(H,27,31)(H,28,29)(H4,23,24,25)/t17-/m0/s1
InChIKeyKOSLHOURRIZZEY-KRWDZBQOSA-N
MW425.49 g/mol
LogP0.56
Rot. Bonds11

About 2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid

2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid (PubChem CID 54005681) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
PubChem CID54005681
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
SMILESNC(N)=NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C22H27N5O4/c23-22(24)25-13-7-12-17(20(30)26-14-18(28)29)27-21(31)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14H2,(H,26,30)(H,27,31)(H,28,29)(H4,23,24,25)/t17-/m0/s1
InChIKeyKOSLHOURRIZZEY-KRWDZBQOSA-N
XLogP0.56
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
CID 102509163
2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 175717350
(2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 175613933
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 69129765
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-(2-phenylpropan-2-yl)pentanamide
CID 70140862
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 122705981
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-(2-phenylpropan-2-yl)pentanamide;hydrochloride
CID 141009397
N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide
CID 67994458
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18223812
2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid
CID 54572534
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18307477

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid (CID 54005681) is 2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid is NC(N)=NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid?
The InChIKey is KOSLHOURRIZZEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O4/c23-22(24)25-13-7-12-17(20(30)26-14-18(28)29)27-21(31)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14H2,(H,26,30)(H,27,31)(H,28,29)(H4,23,24,25)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid?
2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid has a molecular weight of 425.49 g/mol, XLogP of 0.56, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 54005681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).