[2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate

C30H52N4O8S — CID 69302252

IUPAC[2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate
SMILESCCCCOC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C(CCCCNC(=O)OC(C)(C)C)COC(=O)CN(C)C)cc1
InChIInChI=1S/C30H52N4O8S/c1-9-10-19-40-29(37)32-24-14-16-26(17-15-24)43(38,39)34(20-23(2)3)25(22-41-27(35)21-33(7)8)13-11-12-18-31-28(36)42-30(4,5)6/h14-17,23,25H,9-13,18-22H2,1-8H3,(H,31,36)(H,32,37)
InChIKeySABMRBUMZLNYME-UHFFFAOYSA-N
MW628.83 g/mol
LogP4.85
Rot. Bonds18

About [2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate

[2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate (PubChem CID 69302252) has the molecular formula C30H52N4O8S and a molecular weight of 628.83 g/mol. Its IUPAC name is [2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate
PubChem CID69302252
Molecular FormulaC30H52N4O8S
Molecular Weight628.83 g/mol
Exact Mass628.35
IUPAC Name[2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate
SMILESCCCCOC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C(CCCCNC(=O)OC(C)(C)C)COC(=O)CN(C)C)cc1
InChIInChI=1S/C30H52N4O8S/c1-9-10-19-40-29(37)32-24-14-16-26(17-15-24)43(38,39)34(20-23(2)3)25(22-41-27(35)21-33(7)8)13-11-12-18-31-28(36)42-30(4,5)6/h14-17,23,25H,9-13,18-22H2,1-8H3,(H,31,36)(H,32,37)
InChIKeySABMRBUMZLNYME-UHFFFAOYSA-N
XLogP4.85
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.83
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate
CID 91351823
[(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate
CID 66790601
tert-butyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 15958360
methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 46930040
tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate
CID 122420497
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 142075274
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid
CID 508608
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
CID 513994

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate?
The IUPAC name of [2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate (CID 69302252) is [2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate.
What is the SMILES notation for [2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate?
The canonical SMILES for [2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate is CCCCOC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C(CCCCNC(=O)OC(C)(C)C)COC(=O)CN(C)C)cc1.
What is the InChIKey of [2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate?
The InChIKey is SABMRBUMZLNYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N4O8S/c1-9-10-19-40-29(37)32-24-14-16-26(17-15-24)43(38,39)34(20-23(2)3)25(22-41-27(35)21-33(7)8)13-11-12-18-31-28(36)42-30(4,5)6/h14-17,23,25H,9-13,18-22H2,1-8H3,(H,31,36)(H,32,37).
What are the key properties of [2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate?
[2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate has a molecular weight of 628.83 g/mol, XLogP of 4.85, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate is sourced from PubChem (CID 69302252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).