2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C31H41BrN4O5S — CID 10305123

IUPAC2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCCN(CC1=C(c2ccccc2Br)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C31H41BrN4O5S/c1-4-36(28(37)26(34-29(38)30(2,3)33)21-41-20-22-13-7-5-8-14-22)19-24-27(23-15-9-10-16-25(23)32)42(39,40)35-31(24)17-11-6-12-18-31/h5,7-10,13-16,26,35H,4,6,11-12,17-21,33H2,1-3H3,(H,34,38)/t26-/m1/s1
InChIKeyWDOUNAYACZDDIC-AREMUKBSSA-N
MW661.66 g/mol
LogP4.08
Rot. Bonds11

About 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 10305123) has the molecular formula C31H41BrN4O5S and a molecular weight of 661.66 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
PubChem CID10305123
Molecular FormulaC31H41BrN4O5S
Molecular Weight661.66 g/mol
Exact Mass660.20
IUPAC Name2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCCN(CC1=C(c2ccccc2Br)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C31H41BrN4O5S/c1-4-36(28(37)26(34-29(38)30(2,3)33)21-41-20-22-13-7-5-8-14-22)19-24-27(23-15-9-10-16-25(23)32)42(39,40)35-31(24)17-11-6-12-18-31/h5,7-10,13-16,26,35H,4,6,11-12,17-21,33H2,1-3H3,(H,34,38)/t26-/m1/s1
InChIKeyWDOUNAYACZDDIC-AREMUKBSSA-N
XLogP4.08
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.66
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 10305123) is 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CCN(CC1=C(c2ccccc2Br)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N.
What is the InChIKey of 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The InChIKey is WDOUNAYACZDDIC-AREMUKBSSA-N. The full InChI is InChI=1S/C31H41BrN4O5S/c1-4-36(28(37)26(34-29(38)30(2,3)33)21-41-20-22-13-7-5-8-14-22)19-24-27(23-15-9-10-16-25(23)32)42(39,40)35-31(24)17-11-6-12-18-31/h5,7-10,13-16,26,35H,4,6,11-12,17-21,33H2,1-3H3,(H,34,38)/t26-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 661.66 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 10305123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).