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

C23H33N5O4S2 — CID 20687894

IUPACN-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide
SMILESCc1c(C)c(S(=O)(=O)/N=C/NNCCC[C@H](N)C(=O)c2nccs2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C23H33N5O4S2/c1-14-15(2)21(16(3)17-8-9-23(4,5)32-20(14)17)34(30,31)28-13-27-26-10-6-7-18(24)19(29)22-25-11-12-33-22/h11-13,18,26H,6-10,24H2,1-5H3,(H,27,28)/t18-/m0/s1
InChIKeyLAOAXONHIWPXEC-SFHVURJKSA-N
MW507.68 g/mol
LogP2.97
Rot. Bonds10

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

N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide (PubChem CID 20687894) has the molecular formula C23H33N5O4S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide.

Molecular Properties

Compound NameN-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide
PubChem CID20687894
Molecular FormulaC23H33N5O4S2
Molecular Weight507.68 g/mol
Exact Mass507.20
IUPAC NameN-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide
SMILESCc1c(C)c(S(=O)(=O)/N=C/NNCCC[C@H](N)C(=O)c2nccs2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C23H33N5O4S2/c1-14-15(2)21(16(3)17-8-9-23(4,5)32-20(14)17)34(30,31)28-13-27-26-10-6-7-18(24)19(29)22-25-11-12-33-22/h11-13,18,26H,6-10,24H2,1-5H3,(H,27,28)/t18-/m0/s1
InChIKeyLAOAXONHIWPXEC-SFHVURJKSA-N
XLogP2.97
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide?
The IUPAC name of N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide (CID 20687894) is N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide.
What is the SMILES notation for N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide?
The canonical SMILES for N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide is Cc1c(C)c(S(=O)(=O)/N=C/NNCCC[C@H](N)C(=O)c2nccs2)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide?
The InChIKey is LAOAXONHIWPXEC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33N5O4S2/c1-14-15(2)21(16(3)17-8-9-23(4,5)32-20(14)17)34(30,31)28-13-27-26-10-6-7-18(24)19(29)22-25-11-12-33-22/h11-13,18,26H,6-10,24H2,1-5H3,(H,27,28)/t18-/m0/s1.
What are the key properties of N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide?
N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide has a molecular weight of 507.68 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]amino]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]methanimidamide is sourced from PubChem (CID 20687894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).