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

C32H47N5O6S — CID 69486412

IUPACtert-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
SMILESCc1ccc(NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H47N5O6S/c1-19-12-14-23(15-13-19)35-28(38)25(36-30(39)43-31(5,6)7)11-10-18-34-29(33)37-44(40,41)27-21(3)20(2)26-24(22(27)4)16-17-32(8,9)42-26/h12-15,25H,10-11,16-18H2,1-9H3,(H,35,38)(H,36,39)(H3,33,34,37)/t25-/m0/s1
InChIKeyNAZXINKDGFIZQG-VWLOTQADSA-N
MW629.82 g/mol
LogP4.93
Rot. Bonds9

About 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

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 (PubChem CID 69486412) has the molecular formula C32H47N5O6S and a molecular weight of 629.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID69486412
Molecular FormulaC32H47N5O6S
Molecular Weight629.82 g/mol
Exact Mass629.32
IUPAC Nametert-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
SMILESCc1ccc(NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H47N5O6S/c1-19-12-14-23(15-13-19)35-28(38)25(36-30(39)43-31(5,6)7)11-10-18-34-29(33)37-44(40,41)27-21(3)20(2)26-24(22(27)4)16-17-32(8,9)42-26/h12-15,25H,10-11,16-18H2,1-9H3,(H,35,38)(H,36,39)(H3,33,34,37)/t25-/m0/s1
InChIKeyNAZXINKDGFIZQG-VWLOTQADSA-N
XLogP4.93
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.82
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is NAZXINKDGFIZQG-VWLOTQADSA-N. The full InChI is InChI=1S/C32H47N5O6S/c1-19-12-14-23(15-13-19)35-28(38)25(36-30(39)43-31(5,6)7)11-10-18-34-29(33)37-44(40,41)27-21(3)20(2)26-24(22(27)4)16-17-32(8,9)42-26/h12-15,25H,10-11,16-18H2,1-9H3,(H,35,38)(H,36,39)(H3,33,34,37)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 629.82 g/mol, XLogP of 4.93, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69486412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).