tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C31H40ClN5O6 — CID 154664738

IUPACtert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1nc2c3c(cc(OCc4ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc4)c2o1)NCC3CCl
InChIInChI=1S/C31H40ClN5O6/c1-16(2)25(37-30(40)43-31(5,6)7)29(39)34-17(3)28(38)36-21-10-8-19(9-11-21)15-41-23-12-22-24(20(13-32)14-33-22)26-27(23)42-18(4)35-26/h8-12,16-17,20,25,33H,13-15H2,1-7H3,(H,34,39)(H,36,38)(H,37,40)/t17-,20?,25?/m0/s1
InChIKeyRKEAVGADGXWRJL-IWRKGLGBSA-N
MW614.14 g/mol
LogP5.46
Rot. Bonds10

About tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 154664738) has the molecular formula C31H40ClN5O6 and a molecular weight of 614.14 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID154664738
Molecular FormulaC31H40ClN5O6
Molecular Weight614.14 g/mol
Exact Mass613.27
IUPAC Nametert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1nc2c3c(cc(OCc4ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc4)c2o1)NCC3CCl
InChIInChI=1S/C31H40ClN5O6/c1-16(2)25(37-30(40)43-31(5,6)7)29(39)34-17(3)28(38)36-21-10-8-19(9-11-21)15-41-23-12-22-24(20(13-32)14-33-22)26-27(23)42-18(4)35-26/h8-12,16-17,20,25,33H,13-15H2,1-7H3,(H,34,39)(H,36,38)(H,37,40)/t17-,20?,25?/m0/s1
InChIKeyRKEAVGADGXWRJL-IWRKGLGBSA-N
XLogP5.46
TPSA143.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.14
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate
CID 177053257
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
CID 175214177
tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate
CID 167528868
tert-butyl N-[1-oxo-1-[(6-phenylmethoxy-3-pyridinyl)amino]propan-2-yl]carbamate
CID 55960876
2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid
CID 164741002
tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102474491
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 155721416
tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane
CID 154664763
tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 170901229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 154664738) is tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1nc2c3c(cc(OCc4ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc4)c2o1)NCC3CCl.
What is the InChIKey of tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RKEAVGADGXWRJL-IWRKGLGBSA-N. The full InChI is InChI=1S/C31H40ClN5O6/c1-16(2)25(37-30(40)43-31(5,6)7)29(39)34-17(3)28(38)36-21-10-8-19(9-11-21)15-41-23-12-22-24(20(13-32)14-33-22)26-27(23)42-18(4)35-26/h8-12,16-17,20,25,33H,13-15H2,1-7H3,(H,34,39)(H,36,38)(H,37,40)/t17-,20?,25?/m0/s1.
What are the key properties of tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 614.14 g/mol, XLogP of 5.46, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 154664738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).