(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide

C27H38N4O5S — CID 122577394

IUPAC(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](C)C(=O)Nc2ccc(CO)cc2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C27H38N4O5S/c1-16(25(33)30-21-11-9-20(15-32)10-12-21)8-7-13-29-26(28)31-37(34,35)24-18(3)17(2)23-22(19(24)4)14-27(5,6)36-23/h9-12,16,32H,7-8,13-15H2,1-6H3,(H,30,33)(H3,28,29,31)/t16-/m0/s1
InChIKeyYAZIHDGIMQWDPY-INIZCTEOSA-N
MW530.69 g/mol
LogP3.47
Rot. Bonds9

About (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide

(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide (PubChem CID 122577394) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide.

Molecular Properties

Compound Name(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide
PubChem CID122577394
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC Name(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](C)C(=O)Nc2ccc(CO)cc2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C27H38N4O5S/c1-16(25(33)30-21-11-9-20(15-32)10-12-21)8-7-13-29-26(28)31-37(34,35)24-18(3)17(2)23-22(19(24)4)14-27(5,6)36-23/h9-12,16,32H,7-8,13-15H2,1-6H3,(H,30,33)(H3,28,29,31)/t16-/m0/s1
InChIKeyYAZIHDGIMQWDPY-INIZCTEOSA-N
XLogP3.47
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide with MolForge

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Related Compounds

(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid
CID 59105869
2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
CID 59270207
methyl (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
CID 56587810
(2R)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2R)-2-[[(2R)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2R)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2R)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoic acid
CID 175694299
tert-butyl N-[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-methylanilino)-1-oxopentan-2-yl]carbamate
CID 69486412
5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 91260905
[(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride
CID 164539434
tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
CID 139211087
(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid
CID 175879964
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)(213C)pentanoic acid
CID 44556888
5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 53396252
(2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 118222313

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide?
The IUPAC name of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide (CID 122577394) is (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide.
What is the SMILES notation for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide?
The canonical SMILES for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](C)C(=O)Nc2ccc(CO)cc2)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide?
The InChIKey is YAZIHDGIMQWDPY-INIZCTEOSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-16(25(33)30-21-11-9-20(15-32)10-12-21)8-7-13-29-26(28)31-37(34,35)24-18(3)17(2)23-22(19(24)4)14-27(5,6)36-23/h9-12,16,32H,7-8,13-15H2,1-6H3,(H,30,33)(H3,28,29,31)/t16-/m0/s1.
What are the key properties of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide?
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide has a molecular weight of 530.69 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide is sourced from PubChem (CID 122577394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).