(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide

C16H27N5O4S — CID 18645124

IUPAC(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H](CCCN=C(N)N)C(N)=O)c(C)c1C
InChIInChI=1S/C16H27N5O4S/c1-9-8-13(25-4)10(2)11(3)14(9)26(23,24)21-12(15(17)22)6-5-7-20-16(18)19/h8,12,21H,5-7H2,1-4H3,(H2,17,22)(H4,18,19,20)/t12-/m1/s1
InChIKeyRHWQRCGRMYLUMR-GFCCVEGCSA-N
MW385.49 g/mol
LogP-0.19
Rot. Bonds9

About (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide

(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide (PubChem CID 18645124) has the molecular formula C16H27N5O4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide
PubChem CID18645124
Molecular FormulaC16H27N5O4S
Molecular Weight385.49 g/mol
Exact Mass385.18
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H](CCCN=C(N)N)C(N)=O)c(C)c1C
InChIInChI=1S/C16H27N5O4S/c1-9-8-13(25-4)10(2)11(3)14(9)26(23,24)21-12(15(17)22)6-5-7-20-16(18)19/h8,12,21H,5-7H2,1-4H3,(H2,17,22)(H4,18,19,20)/t12-/m1/s1
InChIKeyRHWQRCGRMYLUMR-GFCCVEGCSA-N
XLogP-0.19
TPSA162.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 5-0.19
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

tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
CID 90847586
diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate
CID 3860519
propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3702706
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
(2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid
CID 56845473
2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine
CID 15908136
9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate
CID 172641436
2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide
CID 11039306
(2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11600127
(2S)-5-(diaminomethylideneamino)-2-(pentylsulfonylamino)pentanamide
CID 87204173
(2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid
CID 44593779
5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide
CID 59982417

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide (CID 18645124) is (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide is COc1cc(C)c(S(=O)(=O)N[C@H](CCCN=C(N)N)C(N)=O)c(C)c1C.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide?
The InChIKey is RHWQRCGRMYLUMR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27N5O4S/c1-9-8-13(25-4)10(2)11(3)14(9)26(23,24)21-12(15(17)22)6-5-7-20-16(18)19/h8,12,21H,5-7H2,1-4H3,(H2,17,22)(H4,18,19,20)/t12-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide?
(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide has a molecular weight of 385.49 g/mol, XLogP of -0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 18645124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).