3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide

C27H32N4O4S2 — CID 154428209

IUPAC3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide
SMILESCc1c(C)c(S(=O)(=O)N=C(N)c2cccc(C[C@H](N)C(=O)c3nccs3)c2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C27H32N4O4S2/c1-15-16(2)24(17(3)20-9-10-27(4,5)35-23(15)20)37(33,34)31-25(29)19-8-6-7-18(13-19)14-21(28)22(32)26-30-11-12-36-26/h6-8,11-13,21H,9-10,14,28H2,1-5H3,(H2,29,31)/t21-/m0/s1
InChIKeyIIHTXKWEPZIQLK-NRFANRHFSA-N
MW540.71 g/mol
LogP4.02
Rot. Bonds7

About 3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide

3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide (PubChem CID 154428209) has the molecular formula C27H32N4O4S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide
PubChem CID154428209
Molecular FormulaC27H32N4O4S2
Molecular Weight540.71 g/mol
Exact Mass540.19
IUPAC Name3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide
SMILESCc1c(C)c(S(=O)(=O)N=C(N)c2cccc(C[C@H](N)C(=O)c3nccs3)c2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C27H32N4O4S2/c1-15-16(2)24(17(3)20-9-10-27(4,5)35-23(15)20)37(33,34)31-25(29)19-8-6-7-18(13-19)14-21(28)22(32)26-30-11-12-36-26/h6-8,11-13,21H,9-10,14,28H2,1-5H3,(H2,29,31)/t21-/m0/s1
InChIKeyIIHTXKWEPZIQLK-NRFANRHFSA-N
XLogP4.02
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide (CID 154428209) is 3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide is Cc1c(C)c(S(=O)(=O)N=C(N)c2cccc(C[C@H](N)C(=O)c3nccs3)c2)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of 3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide?
The InChIKey is IIHTXKWEPZIQLK-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N4O4S2/c1-15-16(2)24(17(3)20-9-10-27(4,5)35-23(15)20)37(33,34)31-25(29)19-8-6-7-18(13-19)14-21(28)22(32)26-30-11-12-36-26/h6-8,11-13,21H,9-10,14,28H2,1-5H3,(H2,29,31)/t21-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide?
3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide has a molecular weight of 540.71 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide is sourced from PubChem (CID 154428209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).