amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate

C18H23N5O5S — CID 67562975

IUPACamino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
SMILESNOC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H23N5O5S/c19-18(20)22-12-4-7-16(17(24)28-21)23-29(25,26)15-10-8-14(9-11-15)27-13-5-2-1-3-6-13/h1-3,5-6,8-11,16,23H,4,7,12,21H2,(H4,19,20,22)/t16-/m1/s1
InChIKeyDTMYEWMRALZPKR-MRXNPFEDSA-N
MW421.48 g/mol
LogP0.60
Rot. Bonds10

About amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate

amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate (PubChem CID 67562975) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Nameamino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
PubChem CID67562975
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC Nameamino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
SMILESNOC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H23N5O5S/c19-18(20)22-12-4-7-16(17(24)28-21)23-29(25,26)15-10-8-14(9-11-15)27-13-5-2-1-3-6-13/h1-3,5-6,8-11,16,23H,4,7,12,21H2,(H4,19,20,22)/t16-/m1/s1
InChIKeyDTMYEWMRALZPKR-MRXNPFEDSA-N
XLogP0.60
TPSA172.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
CID 86735332
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 142225285
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-chlorophenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanamide
CID 142225262
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-fluorophenyl)sulfonylamino]pentanamide
CID 10277363
(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide
CID 10238779
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465
2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine
CID 20620092
(2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid
CID 10136480
4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 117068293
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
CID 3702616

Frequently Asked Questions

What is the IUPAC name of amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate?
The IUPAC name of amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate (CID 67562975) is amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate?
The canonical SMILES for amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate is NOC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate?
The InChIKey is DTMYEWMRALZPKR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N5O5S/c19-18(20)22-12-4-7-16(17(24)28-21)23-29(25,26)15-10-8-14(9-11-15)27-13-5-2-1-3-6-13/h1-3,5-6,8-11,16,23H,4,7,12,21H2,(H4,19,20,22)/t16-/m1/s1.
What are the key properties of amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate?
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate has a molecular weight of 421.48 g/mol, XLogP of 0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 67562975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).